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3,3'-(5,5,7,12,12,14-Hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-1,8-diyl)di-propanonitrile methanol disolvate.

ABSTRACT: The asymmetric unit of the title compound, C(22)H(42)N(6)·2CH(4)O, comprises one half of a 14-membered tetra-azacyclo-tetra-decane macrocycle with cyano-ethyl substituents on one of the N atoms and a methanol solvent mol-ecule. The macrocycle lies about an inversion centre. The cyano-ethyl substituents are oriented so that the cyano groups lie over opposite faces of the central cavity of the macrocycle. The methanol solvate mol-ecules lie away from the cavity of the macrocycle and are linked to the macrocycles via O-H?N hydrogen bonds.

SUBMITTER: Hao CJ

PROVIDER: S-EPMC2979179 | biostudies-other | 2010

REPOSITORIES: biostudies-other

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3,3'-(5,5,7,12,12,14-Hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-1,8-diyl)di-propanonitrile methanol disolvate.

Hao Cheng-Jun CJ Zhang Yan-Hua YH

Acta crystallographica. Section E, Structure reports online 20100417 Pt 5

The asymmetric unit of the title compound, C(22)H(42)N(6)·2CH(4)O, comprises one half of a 14-membered tetra-azacyclo-tetra-decane macrocycle with cyano-ethyl substituents on one of the N atoms and a methanol solvent mol-ecule. The macrocycle lies about an inversion centre. The cyano-ethyl substituents are oriented so that the cyano groups lie over opposite faces of the central cavity of the macrocycle. The methanol solvate mol-ecules lie away from the cavity of the macrocycle and are linked to ...[more]

PMID: 21579142

Similar Datasets

(Benzoato-κO,O')(5,5,7,12,12,14-hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane-κN,N',N'',N''')nickel(II) perchlorate monohydrate.

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Project description:In the crystal structure of the title compound, [Cu(C(16)H(36)N(4))](C(14)H(14)O(2)PS(2))(2), the Cu(II) atom is located on an inversion center and is chelated by four N atoms of the macrocyclic meso-5,5,7,12,12,14- hexa-methyl-1,4,8,11-tetra-azacyclo-tetra-decane ligand in a square-planar geometry, with Cu-N distances of 2.013 (3) and 2.014 (3) Å. In the crystal structure, one O,S-dibenzyl dithio-phosphate counter-anion links with the Cu(II) complex cation through N-H⋯O and N-H⋯S hydrogen bonding. During the synthesis, the structure of the anion re-arranged from O,O'-dibenzyl dithio-phosphate in the starting material to O,S-dibenzyl dithio-phosphate in the title compound.

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