Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of N-[3-(di-methyl-amino)-prop-yl]-N',N',N'',N''-tetra-methyl-N-(N,N,N',N'-tetra-methyl-form-amid-in-ium-yl)guanidinium bis-(tetra-phenyl-borate).

ABSTRACT: In the title salt, C15H36N6 (2+)·2C24H20B(-), the three N-C bond lengths in the central C3N unit of the bis-amidinium ion range between 1.388 (3) and 1.506 (3) Å, indicating single- and double-bond character. Furthermore, four C-N bonds have double-bond character. Here, the bond lengths range from 1.319 (3) to 1.333 (3) Å. Delocalization of the positive charges occurs in the N/C/N and C/N/C planes. The dihedral angle between both N/C/N planes is 70.5 (2)°. In the crystal, C-H⋯π inter-actions between H atoms of the cation and the benzene rings of both tetra-phenyl-borate ions are present. The benzene rings form aromatic pockets, in which the bis-amidinium ion is embedded. This leads to the formation of a two-dimensional supra-molecular pattern along the ab plane.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC4719971 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of N-[3-(di-methyl-amino)-prop-yl]-N',N',N'',N''-tetra-methyl-N-(N,N,N',N'-tetra-methyl-form-amid-in-ium-yl)guanidinium bis-(tetra-phenyl-borate).

Tiritiris Ioannis I Kantlehner Willi W

Acta crystallographica. Section E, Crystallographic communications 20151212 Pt 12

In the title salt, C15H36N6 (2+)·2C24H20B(-), the three N-C bond lengths in the central C3N unit of the bis-amidinium ion range between 1.388 (3) and 1.506 (3) Å, indicating single- and double-bond character. Furthermore, four C-N bonds have double-bond character. Here, the bond lengths range from 1.319 (3) to 1.333 (3) Å. Delocalization of the positive charges occurs in the N/C/N and C/N/C planes. The dihedral angle between both N/C/N planes is 70.5 (2)°. In the crystal, C-H⋯π inter-actions bet ...[more]

PMID: 26870490

Similar Datasets

N-[3-(Di-methyl-amino)-prop-yl]-N,N',N',N'',N''-penta-methyl-guanidinium tetra-phenyl-borate.

Project description:In the title salt, C11H27N4 (+)·C24H20B(-), the C-N bond lengths in the central CN3 unit of the guanidinium ion are 1.333 (4), 1.334 (4) and 1.351 (4) Å, indicating partial double-bond character. The C atom of this unit is bonded to the three N atoms in a nearly ideal trigonal-planar geometry [N-C-N angles = 118.8 (3), 120.0 (3) and 121.2 (3)°] and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety have values in the range 1.459 (4)-1.478 (4) Å, close to a typical single bond. In the crystal, there are C-H⋯π inter-actions between the guanidinium H atoms and the phenyl rings of the tetra-phenyl-borate ion. These inter-actions combine to form a ladder of linked chains of ions which runs parallel to the c axis.

| S-EPMC3772473 | biostudies-literature

N-[3-(Benzyl-dimethyl-aza-nium-yl)prop-yl]-N',N',N'',N''-tetra-methyl-guanidinium bis-(tetra-phenyl-borate).

Project description:In the crystal structure of the title salt, C17H32N4 (2+)·2C24H20B(-), the C-N bond lengths in the CN3 unit of the guanidinium ion are 1.323 (4), 1.336 (5) and 1.337 (5) Å, indicating partial double-bond character in each. The C atom of this unit is bonded to the three N atoms in a nearly ideal trigonal-planar geometry [N-C-N angles = 117.7 (4), 120.9 (3) and 121.4 (3)°] and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety all have values close to a typical single bond [1.452 (5)-1.484 (6) Å]. In the crystal, C-H⋯π inter-actions are present between guanidinium H atoms and the phenyl rings of both tetra-phenyl-borate ions. This leads to the formation of a two-dimensional supramolecular pattern along the ab plane.

| S-EPMC3685056 | biostudies-literature

N,N,N',N',N''-Penta-methyl-N''-[3-(tri-methyl-aza-nium-yl)prop-yl]guanidinium bis-(tetra-phenyl-borate).

Project description:In the crystal structure of the title salt, C(12)H(30)N(4) (2+)·2C(24)H(20)B(-), the C-N bond lengths in the central CN(3) unit of the guanidinium ion are 1.3388 (17), 1.3390 (16) and 1.3540 (17) Å, indicating partial double-bond character in each. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN(3) plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety, all have values close to a typical single bond [1.4630 (16)-1.4697 (17) Å]. C-H⋯π inter-actions are present between the guanidinium H atoms and the phenyl C atoms of one tetra-phenyl-borate ion. The phenyl rings form a kind of aromatic pocket, in which the guanidinium ion is embedded.

| S-EPMC3569815 | biostudies-literature

N,N,N',N',N''-Penta-methyl-N''-[3-(1,3,3-trimethyl-ureido)prop-yl]guanidinium tetra-phenyl-borate.

Project description:In the crystal structure of the title molecular salt, C(13)H(30)N(5)O(+)·C(24)H(20)B(-), discrete guanidinium cations and tetra-phenyl-borate anions are present. The C-N bond lengths in the CN(3) unit are 1.3427 (12), 1.3445 (12) and 1.3453 (13) Å, indicating double-bond character. The central C atom is surrounded in a nearly ideal trigonal-planar geometry by three N atoms and the positive charge is delocalized on the CN(3) plane. The bonds between the N atoms and the terminal C-methyl groups all have values close to a typical single bond [1.4595 (15)-1.4688 (12) Å]. In the crystal, cations are connected by C-H⋯O contacts generating a chain along the c axis.

| S-EPMC3394016 | biostudies-literature

N,N,N',N'-Tetra-methyl-guanidinium tetra-phenyl-borate.

Project description:In the title salt, C5H14N3(+)·C24H20B(-), the C-N bond lengths in the central CN3 unit are 1.3322 (11), 1.3385 (12) and 1.3422 (12) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry [N-C-N angles = 119.51 (8), 119.81 (9) and 120.69 (8)°] and the positive charge is delocalized in the CN3 plane. The bond lengths between the N atoms and the terminal methyl groups all have values close to a typical single bond [1.4597 (12)-1.4695 (13) Å]. The crystal packing is caused by electrostatic inter-actions between cations and anions.

| S-EPMC3589071 | biostudies-literature

Crystal structure of N''-benzyl-N''-[3-(benzyl-dimethyl-aza-nium-yl)prop-yl]-N,N,N',N'-tetra-methyl-guanidinium bis-(tetra-phenyl-borate).

Project description:In the crystal structure of the title salt, C24H38N4 (2+)·2C24H20B(-), the C-N bond lengths in the central CN3 unit of the guanidinium ion are 1.3364 (13), 1.3407 (13) and 1.3539 (13) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal methyl groups of the guanidinium moiety and the four C-N bonds to the central N atom of the (benzyl-dimethyl-aza-nium-yl)propyl group have single-bond character. In the crystal, C-H⋯π inter-actions between the guanidin-ium H atoms and the phenyl C atoms of the tetra-phenyl-borate ions are present, leading to the formation of a two-dimensional supra-molecular pattern parallel to the ac plane.

| S-EPMC4719992 | biostudies-literature

Crystal structure of N''-(2-eth-oxy-2-oxoeth-yl)-N,N,N',N'-tetra-methyl-N''-[3-(1,3,3-tri-methyl-ureido)prop-yl]guanidinium tetra-phenyl-borate.

Project description:In the title salt, C16H34N5O3 (+)·C24H20B(-), the C-N bond lengths in the cation are 1.3368 (16), 1.3375 (18) and 1.3594 (17) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocal-ized in the CN3 plane. In the crystal, weak C-H⋯O contacts are observed between neighbouring guanidinium ions and between guanidinium ions and tetra-phenyl-borate anions. In addition, C-H⋯π inter-actions involving guanidinium H atoms and aromatic rings of the anion are present. The phenyl rings form aromatic pockets, in which the cations are embedded. This leads to the formation of a two-dimensional supramolecular pattern along the ab plane.

| S-EPMC4719960 | biostudies-literature

(Ethane-1,2-di-yl)bis-[bis-(3-methoxy-prop-yl)methyl-phospho-nium] bis-(tetra-phenyl-borate) diethyl ether solvate.

Project description:In the course of substitution studies on the iron dihydrogen complex trans-[Fe(DMeOPrPE)(2)(H(2))H](BPh(4)) {DMeOPrPE = 1,2-bis-[bis-(methoxy-prop-yl)phosphino]ethane}, we discovered an unexpected transformation of the diphosphine ligand to a diphospho-nium dication without the use of any typical methyl-ating reagent. The P atoms in the dication of the title compound, C(20)H(46)O(4)P(2) (2+)·2C(24)H(20)B(-)·C(4)H(10)O, have a distorted tetra-hedral coordination with P-C(Me) distances of 1.791 (2) and 1.785 (2) Å. The P-C-C-P torsion angle about the central dimethyl-ene bridge is -168.3 (1)°.

| S-EPMC2961532 | biostudies-literature

(3R,4S)-3-Methyl-4-phenyl-2-[(R)-1-phenyl-eth-yl]-3,4-di-hydro-isoquinolin-2-ium tetra-fluorido-borate.

Project description:The title salt, C24H24N(+)·BF4 (-), is one of two possible dias-tereoisomers having a different configuration of the asymmetric centre in the α-phenyl-ethyl substituent, whose absolute configuration was established to be R. The two phenyl substituents of the cation have a cofacial orientation, albeit with a long centroid-centroid separation of 4.129 (3) Å. The crystal structure exhibits numerous C-H⋯F contacts between counter-ions, with the tetra-fluorido-borate anion surrounded by five iminium cations.

| S-EPMC3998414 | biostudies-literature

N-(Diphenyl-carbamo-yl)-N,N',N',N'',N''-penta-methyl-guanidinium tetra-phenyl-borate.

Project description:In the title salt, C19H25N4O(+)·C24H20B(-), the C=N and C-N bond lengths in the CN3 unit are 1.3327?(8)/1.3364?(9) and 1.3802?(9)?Å, indicating double- and single-bond character, respectively. The N-C-N angles are 118.77?(6), 120.29?(6) and 120.81?(6)°, showing only a small deviation of the CN3 plane from an ideal trigonal-planar geometry. The bonds between the N atoms and the terminal methyl C atoms all have values close to a typical single bond [1.4636?(9)-1.4772?(9)?Å]. The crystal packing is caused by electrostatic inter-actions between cations and anions.

| S-EPMC3588347 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data