Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of (1-eth-oxy-ethyl-idene)di-methyl-aza-nium tetra-phenyl-borate.

ABSTRACT: In the cation of the title salt, C6H14NO(+)·C24H20B(-), the C-N bond lengths are 1.297 (2), 1.464 (2) and 1.468 (2) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.309 (2) Å shows double-bond character, pointing towards charge delocalization within the NCO plane of the iminium ion. In the crystal, C-H⋯π inter-actions between the iminium H atoms and the phenyl C atoms of the anion are present. The phenyl rings form aromatic pockets, in which the iminium ions are embedded.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC4719936 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(Meth-oxy-methyl-idene)di-methyl-aza-nium tetra-phenyl-borate aceto-nitrile monosolvate.

Project description:In the cation of the title salt, C4H10NO(+)·C24H20B(-)·C2H3N, the C-N bond lengths are 1.2864 (16), 1.4651 (17) and 1.4686 (16) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.2978 (15) Å shows double-bond character, pointing towards charge delocalization within the NCO plane of the iminium ion. C-H⋯π inter-actions are present between the methine H atom and two of the phenyl rings of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded. The iminium ion is further connected through a C-H⋯N hydrogen bond to the aceto-nitrile mol-ecule. This leads to the formation of a two-dimensional supramolecular pattern along the bc plane.

| S-EPMC3998454 | biostudies-literature

(But-oxy-methyl-idene)di-methyl-aza-nium tetra-phenyl-borate aceto-nitrile monosolvate.

Project description:In the title solvated salt, C7H16NO(+)·C24H20B(-)·C2H3N, the C-N bond lengths in the cation are 1.2831 (19), 1.467 (2) and 1.465 (2) Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.2950 (18) Å shows a double-bond character, pointing towards charge delocalization within the NCO plane of the iminium ion. The two C atoms of the n-butyl group are disordered over the two sites, with refined occupancy ratios of 0.890 (5):0.110 (5) and 0.888 (4):0.112 (4). In the crystal, C-H⋯π inter-actions occur between the methine H atom, H atoms of the -N(CH3)2 and -CH2 groups of the cation, and two of the phenyl rings of the tetra-phenyl-borate anion. The latter inter-action forms an aromatic pocket in which the cation is embedded. Thus, a two-dimensional pattern is created in the ac plane.

| S-EPMC3998583 | biostudies-literature

Crystal structure of (eth-oxy-ethyl-idene)di-methyl-aza-nium ethyl sulfate.

Project description:In the title salt, C6H14NO(+)·C2H5SO4 (-), the C-N bond lengths in the cation are 1.2981?(14), 1.4658?(14) and 1.4707?(15)?Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.3157?(13)?Å shows double-bond character, indicating charge delocalization within the NCO plane of the iminium ion. In the crystal, C-H?O hydrogen bonds between H atoms of the cations and O atoms of neighbouring ethyl sulfate anions are present, generating a three-dimensional network.

| S-EPMC4719878 | biostudies-other

Crystal structure of 2-di-methyl-amino-1-eth-oxy-carbonyl-3-methyl-3,4,5,6-tetra-hydro-pyrimidin-1-ium tetra-phenyl-borate.

Project description:The asymmetric unit of the title salt, C10H20N3O2 (+)·C24H20B(-), contains two cations and two tetra-phenyl-borate ions. The C-N bond lengths in the central CN3 unit of the guanidinium ions range between 1.323?(2) and 1.381?(2)?Å, indicating partial double-bond character. The central C atoms are bonded to the three N atoms in a nearly ideal trigonal-planar geometry and the positive charge is delocalized in the CN3 plane. The cationic six-membered rings are nonplanar, the dihedral angles between the N/C/N and C/C/C planes ranging from 45.8?(1) to 53.6?(1)°. In the crystal, C-H?? inter-actions are present between the guanidinium H atoms and the phenyl rings of the tetra-phenyl-borate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

| S-EPMC4645042 | 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

1-[2-(Di-methyl-aza-nium-yl)eth-yl]-1H-1,2,3,4-tetra-zole-5-thiol-ate.

Project description:In the crystal structure of the title zwitterion, C5H11N5S, mol-ecules are linked via N-H⋯N hydrogen bonds, forming zigzag chains propagating along [010]. The chains are linked by C-H⋯S hydrogen bonds, forming two dimensional networks lying parallel to (001).

| S-EPMC3998363 | biostudies-literature

Bis[eth-yl(2-hydroxy-ethyl)aza-nium] 2,2'-disulfanediyldibenzoate.

Project description:The asymmetric unit of the title salt, 2C(4)H(12)NO(+)·C(14)H(8)O(4)S(2) (2-), contains an eth-yl(2-hydr-oxy)aminium cation and half a 2,2'-disulfanediyldibenzoate anion, with the latter disposed about a twofold axis. The cation is a straight chain with the exception of the terminal hydr-oxy group [the N-C-C-O torsion angle is 66.5?(2)°]. A twisted conformation is found for the anion [the C-S-S-C torsion angle is 91.51?(9)° and the dihedral angle between the rings is 81.01?(4)°]. A supra-molecular chain with base vector [101] and a tubular topology is formed in the crystal structure mediated by charge-assisted O-H?O(-) and N(+)-H?O(-) hydrogen bonding.

| S-EPMC2983623 | biostudies-literature

2-[(Di-methyl-phenyl-phosphanyl-idene)aza-nium-yl]-5-methyl-benzene-sulfonate benzene monosolvate.

Project description:The title compound, C15H18NO3PS·C6H6, is a rare example of a crystallographically characterized exocyclic phosphiniminium-arene-sulfonate zwitterion, which crystallises as its benzene solvate. The crystal structure shows that the N atom is protonated and that the iminium H atom forms both intra- and inter-molecular hydrogen bonds to the single-bonded sulfonate O atom in an R 2 (2)(4) graph-set motif. The dihedral angle between the aromatic rings in the main molecule is 89.49 (8)°.

| S-EPMC3685103 | biostudies-literature

[2-(3,4-Di-meth-oxy-phen-yl)eth-yl](3-{N-[2-(3,4-di-meth-oxy-phen-yl)eth-yl]carbamo-yl}prop-yl)aza-nium chloride dihydrate.

Project description:The asymmetric unit of the title hydrated salt, C24H35N2O5 (+)·Cl(-)·2H2O, contains one organic cation that has its protonation site at the amine function, one chloride anion and two lattice water mol-ecules. In the crystal, one pair of lattice water mol-ecules and two chloride anions form a four-membered centrosymmetric hydrogen-bond cycle. In addition, O-H⋯O, N-H⋯O and N-H⋯Cl hydrogen bonds involving the N-H groups, the water mol-ecules and the C=O group are observed. As a result, a hydrogen-bonded layer parallel to (100) is formed. The thickness of such a layer corresponds to the length of the a axis [21.977 (3) Å].

| S-EPMC3998369 | biostudies-literature

[3-(Iodo-acetamido)prop-yl]triphenyl-phospho-nium tetra-phenyl-borate.

Project description:The title compound, C(23)H(24)INOP(+)·C(24)H(20)B(-), was prepared by treatment of 3-amino-propyl triphenyl-phospho-nium bromide hydrogen bromide with p-nitro-phenyl iodo-acetate at 203?K. The asymmetric unit contains a single cation and anion, which are linked in the crystal by inter-molecular N-H?? and inversion-related R(2) (2)(14) C-H?O inter-actions, which combine to form chains of cations and anions along the c axis.

| S-EPMC2979758 | 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