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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane dichloride hemihydrate.

ABSTRACT: In the title compound, C(10)H(26)N(4) (2+)·2Cl(-)·0.5H(2)O, the cyclam (1,4,8,11-tetra-azacyclo-tetra-decane) dication adopts an endodentate conformation which my be inflenced by intra-molecular N-H?N hydrogen bonding. In the crystal structure, the components are linked by N-H?Cl and O-H?Cl hydrogen bonds into chains along [100]. The water molecule is disordered over two sites in a 50:50 ratio.

SUBMITTER: Kim NH

PROVIDER: S-EPMC2970031 | BioStudies | 2009-01-01

REPOSITORIES: biostudies

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4,11-Diaza-1,8-diazo-niacyclo-tetra-decane bis-(pyridine-2-carboxyl-ate) dihydrate.

Project description:The asymmetric unit of the title compound, C(10)H(26)N(4) (2+)·2C(6)H(4)NO(2) (-)·2H(2)O, consists of half of a doubly protonated 1,4,8,11-tetra-azacyclo-tetra-decane (cyclam) dication, a pyridine-2-carboxyl-ate anion and a solvent water mol-ecule. The complete dication is generated by a crystallographic centre and adopts an endodentate conformation which may be influenced by intra-molecular N-H?N hydrogen bonding. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths [1.257?(2) and 1.250?(2)?Å]. In the crystal structure, the components are linked by inter-molecular N-H?O, N-H?N and O-H?O hydrogen bonds.

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1,4,8,11-Tetra-kis(carboxy-meth-yl)-5,5,7,12,12,14-hexa-methyl-4,11-diaza-1,8-diazo-niacyclo-tetra-decane dichloride dihydrate.

Project description:The title compound, C(24)H(46)N(4)O(8) (2+)·2Cl(-)·2H(2)O, was synthes-ized by the hydrolysis of tetra-ethyl 2,2',2'',2'''-(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-1,4,8,11-tetra-yl) tetra-acetate in hydro-chloric acid solution. The crystal structure of the title compound consists of a 14-membered C(10)N(4) centrosymmetric cationic macrocycle which inter-acts with the chloride ions and water mol-ecules of crystallization to give a three-dimensional hydrogen-bonded network.

2008-01-01 | S-EPMC2961112 | BioStudies

5,5,7,12,14,14-Hexamethyl-1,8-diaza-4,11-diazo-niacyclo-tetra-deca-4,11-diene dichloride trihydrate.

Project description:In the title compound, C(16)H(34)N(4) (2+)·2Cl(-)·3H(2)O, the two protonated N atoms in the macrocyclic ring of the dication are located at diagonally opposite positions. There are two intramolecular N-H?N hydrogen bonds in the cation. The crystal structure features O-H?Cl, O-H?O, C-H?Cl and N-H?Cl hydrogen bonds.

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Crystal structure of cis-di-chlorido-(1,4,8,11-tetra-aza-cyclo-tetra-decane-?4N)chromium(III) (oxalato-?2O1,O2)(1,4,8,11-tetra-aza-cyclo-tetra-decane-?4N)chromium(III) bis(perchlorate) from synchrotron data.

Project description:In the asymmetric unit of the title compound, [CrCl2(C10H24N4)][Cr(C2O4)(C10H24N4)](ClO4)2 (C10H24N4 = 1,4,8,11-tetra-aza-cyclo-tetra-decane, cyclam; C2O4 = oxalate, ox), there are two independent halves of the [CrCl2(cyclam)]+ and [Cr(ox)(cyclam)]+ cations, and one perchlorate anion. In the complex cations, which are completed by application of twofold rotation symmetry, the CrIII ions are coordinated by the four N atoms of a cyclam ligand, and by two chloride ions or one oxalate bidentate ligand in a cis arrangement, displaying an overall distorted octa-hedral coordination environment. The Cr-N(cyclam) bond lengths are in the range of 2.075?(5) to 2.096?(4)?Å while the Cr-Cl and Cr-O(ox) bond lengths are 2.3358?(14) and 1.956?(4)?Å, respectively. Both cyclam moieties adopt the cis-V conformation. The slightly distorted tetra-hedral ClO4- anion remains outside the coordination sphere. The supra-molecular architecture includes N-H?O and N-H?Cl hydrogen bonding between cyclam NH donor groups, O atoms of the oxalate ligand or ClO4- anions and one Cl ligand as acceptors, leading to a three-dimensional network structure.

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Project description:The structure of the title compound, [Cr(NCS)2(cyclam)]2[ZnCl4] (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-decane, C10H24N4), has been determined from synchrotron data. The asymmetric unit contains two independent halves of the Cr(III) complex cations and half of a tetra-chlorido-zincate anion. In each complex cation, the Cr(III) atom is coordinated by the four N atoms of the cyclam ligand in the equatorial plane and by two N-bound NCS(-) anions in a trans axial arrangement, displaying a distorted octa-hedral geometry with crystallographic inversion symmetry. The mean Cr-N(cyclam) and Cr-N(NCS) bond lengths are 2.065?(4) and 1.995?(6)?Å, respectively. The macrocyclic cyclam moieties adopt centrosymmetric trans-III configurations with six- and five-membered chelate rings in chair and gauche configurations, respectively. The [ZnCl4](2-) anion, which lies about a twofold rotation axis, has a slightly distorted tetra-hedral geometry. The crystal packing is stabilized by hydrogen-bonding inter-actions between the N-H groups of the cyclam ligands, the S atoms of the NCS(-) groups and the Cl(-) ligands of the anion.

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Crystal structure of 1,4,8,11-tetra-methyl-1,4,8,11-tetra-azonia-cyclo-tetra-decane bis-[chlorido-chromate(VI)] dichloride from synchrotron X-ray data.

Project description:The crystal structure of title compound, (C14H36N4)[CrO3Cl]2Cl2, has been determined by synchrotron radiation X-ray crystallography at 220?K. The macrocyclic cation lies across a crystallographic inversion center and hence the asymmetric unit contains one half of the organic cation, one chloro-chromate anion and one chloride anion. Both the Cl- anion and chloro-chromate Cl atom are involved in hydrogen bonding. In the crystal, hydrogen bonds involving the 1,4,8,11-tetra-methyl-1,4,8,11-tetra-azonia-cyclo-tetra-decane (TMC) N-H groups and C-H groups as donor groups and three O atoms of the chloro-chromate and the chloride anion as acceptor groups link the components, giving rise to a three-dimensional network.

2020-01-01 | S-EPMC7133034 | BioStudies

cis-(1,4,8,11-Tetra-aza-cyclo-tetra-decane-?N (4))bis(-thio-cyanato-?N)chromium(III) thio-cyanate.

Project description:The crystal structure of [Cr(NCS)2(cyclam)]NCS (cyclam = 1,4,8,11-tetra-aza-cyclo-tetra-deca-ne, C10H24N4) has been determined by using synchrotron radiation at 98?K. The Cr(III) atom is in a slightly distorted octa-hedral environment with four N atoms of the macrocyclic ligand and two N-coordinated NCS(-) anions in cis positions. The average Cr-N(cyclam) and Cr-NCS bond lengths are 2.085?(5) and 1.996?(15)?Å, respectively. In the crystal, the uncoordinating SCN(-) anion is hydrogen bonded through N-H?S and N-H?N inter-actions to neighbouring complex cations.

1000-01-01 | S-EPMC3772415 | BioStudies

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