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Redetermination of ethyl-ene-diammonium bis-(p-methyl-benzene-sulfonate) monohydrate.

ABSTRACT: In the asymmetric unit of the title compound, C(2)H(10)N(2) (2+)·2C(7)H(7)O(3)S(-)·H(2)O, there are two independent 4-methyl-benzene-sulfonate anions, one ethyl-enediammonium cation and a water mol-ecule. The present redetermination was carried out to improve the treatment of disorder, which was not refined in the previous study [Ahn & Kim (1985 ?). J. Korean Chem. Soc.29, 335-340]. One of the sulfonate groups is disordered over two positions, with site-occupancy factors of 0.588?(14) and 0.412?(14). Inter-molecular N-H?O and O-H?O hydrogen bonds hold the three components together, affording a layer structure extending parallel to the (001) plane.

SUBMITTER: Shen-Tu C

PROVIDER: S-EPMC2915387 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

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Redetermination of ethyl-ene-diammonium bis-(p-methyl-benzene-sulfonate) monohydrate.

Shen-Tu Chao C Ma Lin-Lin LL Xu Wei W Chen Ying Y Jin Zhi-Min ZM

Acta crystallographica. Section E, Structure reports online 20071221 Pt 1

In the asymmetric unit of the title compound, C(2)H(10)N(2) (2+)·2C(7)H(7)O(3)S(-)·H(2)O, there are two independent 4-methyl-benzene-sulfonate anions, one ethyl-enediammonium cation and a water mol-ecule. The present redetermination was carried out to improve the treatment of disorder, which was not refined in the previous study [Ahn & Kim (1985 ▶). J. Korean Chem. Soc.29, 335-340]. One of the sulfonate groups is disordered over two positions, with site-occupancy factors of 0.588 (14) and 0.412 ...[more]

PMID: 21200908

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