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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.

ABSTRACT: 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.

SUBMITTER: Tiritiris I

PROVIDER: S-EPMC4719960 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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-[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

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-[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,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

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?? 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-other

N,N,N',N'-Tetra-methyl-N''-[3-(trimethyl-aza-nium-yl)prop-yl]guanidinium bis-(tetra-phenyl-borate) acetone disolvate.

Project description:In the title solvated salt, C11H28N4(2+)·2C24H20B(-)·2C3H6O, the C-N bond lengths in the central CN3 unit of the guanidinium ion are 1.3331?(16), 1.3407?(16) and 1.3454?(16)?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 [N-C-N angles = 118.96?(11), 120.51?(12) and 120.53?(11)°] 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 [1.4601?(16)-1.4649?(16)?Å]. In the crystal, the guanidinium ion is connected by N-H?O and C-H?O hydrogen bonds with the acetone mol-ecules. C-H?? inter-actions are present between the guanidinium H atoms and the phenyl rings of both tetra-phenyl-borate ions. The phenyl rings form aromatic pockets, in which the guanidinium ions are embedded.

| S-EPMC3588446 | biostudies-other

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

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

Tris(2-benzamido-eth-yl)ammonium tetra-fluoro-borate.

Project description:In the title compound, C(27)H(31)N(4)O(3) (+)·BF(4) (-), the central N atom is protonated. The three arms form a pocket and one amidic O atom accepts an inter-molecular hydrogen bond with the protonated amine. The tetra-fluoro-borate anion is outside the cavity and is hydrogen bonded to one amide N atom. Adjacent organic cations are connected by a pair of N-H⋯O hydrogen bonds, forming a chain.

| S-EPMC3006998 | biostudies-literature

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