Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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?? 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.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC3772473 | biostudies-other | 2013

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Tiritiris Ioannis I

Acta crystallographica. Section E, Structure reports online 20130608 Pt 7

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 va ...[more]

PMID: 24046616

Similar Datasets

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-(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

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).

Project description: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.

| S-EPMC4719971 | 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?? 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

(?-Benzophenone)(?-penta-methyl-cyclo-penta-dien-yl)ruthenium(II) tetra-phenyl-borate.

Project description:The structure of the title compound, [Ru(C(10)H(15))(C(13)H(10)O)](C(24)H(20)B), consists of discrete [Cp*Ru(II)benzophenone] cations and tetra-phenyl-borate anions (Cp* = penta-methyl-cyclo-penta-dien-yl). Tethering the Cp*Ru group to one aryl ring of benzophenone results in average values of 1.42?(1) and 1.38?(1)?Å for the C-C bond lengths in the Ru-tethered and untethered phenyl rings, respectively. The dihedral angle between the benzene and phenyl rings of the benzophenone group is 50.5?(1)°.

| S-EPMC2971317 | 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?? 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-other

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

(?-Penta-methyl-cyclo-penta-dien-yl)(?-4-phenyl-butan-2-one)ruthenium(II) tetra-phenyl-borate.

Project description:The title compound, [Ru(C(10)H(15))(C(10)H(12)O)][B(C(6)H(5))(4)], crystallizes as discrete (?(5)-penta-methyl-cyclo-penta-dien-yl)Ru(?(6)-4-phenyl-butan-2-one)](+) cations and [BPh(4)](-) anions. In the cation, the non-H atoms of the butan-2-one group are approximately planar (r.m.s. deviation = 0.056?Å) and lie nearly perpendicular to the plane of the phenyl ring with a dihedral angle between the two planes of 69.3?(1)°. No significant C-H?O inter-actions are observed between the methyl and phenyl H atoms and the carbonyl O atom.

| S-EPMC3011665 | biostudies-literature

(?-Isopropyl N-phenyl-carbamate)(?-penta-methyl-cyclo-penta-dien-yl)ruthenium(II) tetra-phenyl-borate acetone monosolvate.

Project description:The title complex, [Ru(C(10)H(15))(C(10)H(13)NO(2))](C(24)H(20)B)·C(3)H(6)O, is related to the analogous O-methyl complex. The average Ru-C distance to the penta-methyl-cyclo-penta-dienyl (Cp*) group is 2.19?(3)?Å, and 2.21?(1)?Å to the ortho, meta and para C atoms of the arene ring. The Ru-C(ipso) bond length of 2.272?(3)?Å is significantly longer, reflecting movement of the Ru atom away from the C atoms with electronegative substituents attached. The amide H atom in the cation forms an inter-molecular N-H?O hydrogen bond with the carbonyl O atom of the acetone solvent mol-ecule. A C-H?O inter-action also occurs.

| S-EPMC3200656 | 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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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