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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

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(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

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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

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

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