Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3,14-dimethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.0^7,12]docosane bis-(per-chlorate) from synchrotron X-ray data.

ABSTRACT: The crystal structure of the title salt, C₂₀H₄₂N₄ ²⁺·2ClO₄ ^-, has been determined using synchrotron radiation at 220 (2) K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit comprises one half of the organic dication, which lies about a center of inversion, and one perchlorate anion. The macrocyclic dication adopts the most stable endodentate trans-III conformation. The crystal structure is stabilized by intra-molecular N-H⋯N, and inter-molecular N-H⋯O and C-H⋯O hydrogen bonds involving the macrocycle N-H and C-H groups as donors and the O atoms of perchlorate anions as acceptors, giving rise to a three-dimensional network.

SUBMITTER: Moon D

PROVIDER: S-EPMC8100260 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of 3,14-diethyl-2,13-di-aza-6,17-diazo-niatri-cyclo-[16.4.0.07,12]docosane dinitrate dihydrate from synchrotron X-ray data.

Project description:The crystal structure of title salt, C22H46N4 2+·2NO3 -·2H2O, has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms. The asymmetric unit contains half a centrosymmetric dication, one nitrate anion and one water mol-ecule. The mol-ecular dication, C22H46N4 2+, together with the nitrate anion and hydrate water mol-ecule are involved in an extensive range of hydrogen bonds. The mol-ecule is stabilized, as is the conformation of the dication, by forming inter-molecular N-H⋯O, O-H⋯O, together with intra-molecular N-H⋯N hydrogen bonds.

| S-EPMC6658972 | biostudies-literature

3,14-Diethyl-2,13-di-aza-6,17-diazonia-tri-cyclo-[16.4.0.0(7,12)]docosane dichloride tetra-hydrate from synchrotron radiation.

Project description:The asymmetric unit of title hydrated salt, C22H46N4 (2+)·2Cl(-)·4H2O, comprises half a centrosymmetric dication, one Cl(-) anion and two water mol-ecules of crystallization. The structure determination reveals that protonation has occurred at diagonally opposite amine N atoms, and that the dication features intra-molecular N-H?N hydrogen bonds. In the crystal, a three-dimensional artchitecture is formed by O-H?Cl/N and N-H?Cl/O hydrogen bonds.

| S-EPMC3884294 | biostudies-literature

Crystal structure of 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data.

Project description:The crystal structure of the hydrated title salt, C22H48N4 4+·4Cl-·4H2O (C22H48N4 = H4 L = 3,14-diethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]doco-sa-ne), has been determined using synchrotron radiation at 220 K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit comprises one half of the macrocyclic cation (completed by crystallographic inversion symmetry), two chloride anions and two water mol-ecules. The macrocyclic ring of the tetra-cation adopts an exodentate (3,4,3,4)-D conformation. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H groups and water O-H groups as donors, and the O atoms of the water mol-ecules and chloride anions as acceptors, giving rise to a three-dimensional network.

| S-EPMC7869539 | biostudies-literature

{3,14-Dimethyl-2,6,13,17-tetra-aza-tricyclo-[16.4.0.0]docosane-κN,N',N'',N''')bis-(nitrato-κO)copper(II).

Project description:The Cu(II) atom in the title compound, [Cu(NO(3))(2)(C(20)H(40)N(4))], is N,N',N'',N'''-chelated by the macrocyclic ligand: the four N atoms form a square, above and below which are located the O atoms of the nitrate ions. The metal atom exists in a tetra-gonally distorted octa-hedron, on a special position of [Formula: see text] site symmetry. One of the amino groups is hydrogen bonded to an O atom of the nitrate ion. The other amino group is hydrogen bonded to O atom of an adjacent mol-ecule, generating a supra-molecular dimeric hydrogen-bonded dinuclear aggregate.

| S-EPMC3274913 | biostudies-literature

Crystal structure of 3,14-dimethyl-2,6,13,17-tetra-azoniatri-cyclo-[16.4.0.07,12]docosane tetra-chloride tetra-hydrate from synchrotron X-ray data.

Project description:The crystal structure of the title salt, C20H44N44+·4Cl-·4H2O, has been determined using synchrotron radiation at 220?K. The structure determination reveals that protonation has occurred at all four amine N atoms. The asymmetric unit contains one half-cation (completed by crystallographic inversion symmetry), two chloride anions and two water mol-ecules. There are two mol-ecules in the unit cell. The Cl- anions and hydrate mol-ecules are involved in hydrogen bonding. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H groups and water O-H groups as donors and the O atoms of the water mol-ecules and the Cl- anions as acceptors, giving rise to a three-dimensional network.

| S-EPMC6072991 | biostudies-literature

Crystal structure of di-aqua-(3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosa-ne)copper(II) (3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo[16.4.0.07,12]docosa-ne)copper(II) tetra-bromide dihydrate, [Cu(C22H44N4)(H2O)2][Cu(C22H44N4)]Br4·2H2O.

Project description:The crystal structure of the new double CuII complex salt, [Cu(L)(H2O)2][Cu(L)]Br4·2H2O (L = 3,14-diethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane, C22H44N4) has been determined using synchrotron radiation. The asymmetric unit contains one half of a [Cu(L)(H2O)2]2+ cation, one half of a [Cu(L)]2+ cation (both completed by crystallographic inversion symmetry), two bromide anions and one water solvent mol-ecule. The CuII atom in the first complex exists in a tetra-gonally distorted octa-hedral environment with the four N atoms of the macrocyclic ligand in equatorial and two aqua ligands in axial positions, whereas the CuII atom in the second complex exists in a square-planar environment defined by the four nitro-gen atoms of the macrocyclic ligand. The two macrocyclic rings adopt the most stable trans-III configuration with normal Cu-N bond lengths from 2.016 (3) to 2.055 (3) Å and an axial Cu-O bond length of 2.658 (4) Å. The crystal structure is stabilized by inter-molecular hydrogen bonds involving the macrocycle N-H or C-H groups and the O-H groups of water mol-ecules as donor groups, and the O atoms of water mol-ecules and bromide anions as acceptor groups, giving rise to a one-dimensional network extending parallel to [100].

| S-EPMC8183443 | biostudies-literature

Crystal structure of [2,13-bis-(acetamido)-5,16-dimethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane-κ4N]silver(II) dinitrate from synchrotron X-ray data.

Project description:The asymmetric unit of the title compound, [Ag(C24H46N6O2)](NO3)2 [C24H46N6O2 is (5,16-dimethyl-2,6,13,17-tetra-aza-tri-cyclo-[16.4.0.07,12]docosane-2,13-di-yl)diacetamide, L], consists of one independent half of the [Ag(C24H46N6O2)]2+ cation and one nitrate anion. The Ag atom, lying on an inversion centre, has a square-planar geometry and the complex adopts a stable trans-III conformation. Inter-estingly, the two O atoms of the pendant acetamide groups are not coordinated to the AgII ion. The longer distance of 2.227 (2) Å for Ag-N(tertiary) compared to 2.134 (2) Å for Ag-N(secondary) may be due to the effects of the attached acetamide group on the tertiary N atom. Two nitrate anions are very weakly bound to the AgII ion in the axial sites and are further connected to the ligand of the cation by N-H⋯O hydrogen bonds. The crystal packing is stabilized by hydrogen-bonding inter-actions among the N-H donor groups of the macrocycle and its actetamide substituents, and the O atoms of the nitrate anions and of an acetamide group as the acceptor atoms.

| S-EPMC5946968 | biostudies-literature

2,13-Dibenzyl-5,16-diethyl-2,6,13,17-tetra-aza-tricyclo-[16.4.0.0]docosan-2-ium nitrate.

Project description:One of the tertiary amine atoms has been protonated in the title salt, C(36)H(57)N(4) (+)·NO(3) (-). The four N atoms of the macrocycle are almost coplanar (r.m.s. deviation = 0.0053?Å), a result correlated with the formation of intra-molecular N-H?N and N-H?(N,N) hydrogen bonds. With respect to this plane, the benzyl groups lie to either side; a similar arrangement pertains for the cyclo-hexyl rings (each with a chair conformation). Helical supra-molecular chains are evident in the crystal, whereby alternating cations and anions are linked by C-H?O inter-actions. The chains are consolidated into supra-molecular arrays in the ab plane via C-H?? contacts involving both benzene rings.

| S-EPMC3213608 | biostudies-literature

4,15-Dimethyl-7,12-diazo-niatri-cyclo-[10.4.0.02,7]hexa-deca-1(12),2,4,6,13,15-hexa-ene dibromide monohydrate.

Project description:The title compound, C16H20N2 2+·2Br-·H2O (1) is a member of the class of compounds called viologens. Viologens are quaternary salts of di-pyridyls and are especially useful as redox indicators as a result of their large negative one-electron reduction potentials. Compound 1 consists of a dication composed of a pair of 4-methyl-pyridine rings mutually joined at the 2-position, with a dihedral angle between the pyridine rings of 62.35 (4)°. In addition, the rings are tethered via the pyridine nitro-gen atoms by a tetra-methyl-ene bridge. Charge balance is provided by a pair of bromide anions, which are hydrogen bonded to a single water mol-ecule [D O⋯Br = 3.3670 (15) and 3.3856 (15) Å]. The crystal structure of 1, details of an improved synthesis, and a full analysis of its NMR spectra are presented.

| S-EPMC7472763 | biostudies-literature

3,12-Diaza-6,9-diazo-nia-2,13-dioxotetra-decane bis-(perchlorate).

Project description:The crystal structure of the title diprotonated diacetyl-triethyl-ene-tetra-mine (DAT) perchorate salt, C(10)H(24)N(4)O(2) (2+)·2ClO(4) (-), can be described as a three-dimensional assembly of alternating layers consisting of diprotonated diacetyl-triethyl-ene-tetra-mine (H(2)DAT)(2+) strands along [100] and the anionic species ClO(4) (-). The (H(2)DAT)(2+) cations in the strands are connected via N-H?O hydrogen bonding between the acetyl groups and the amine groups of neighbouring (H(2)DAT)(2+) cations. Layers of (H(2)DAT)(2+) strands and perchlorate anions are connected by a network of hydrogen bonds between the NH and NH(2) groups and the O atoms of the perchlorate anion. The asymmetric unit consits of one perchlorate anion in a general position, as well as of one cation that is located on a center of inversion.

| S-EPMC3275019 | biostudies-literature