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5-aminoisophthalic acid hemihydrate.

作者信息

Dobson A J, Gerkin R E

机构信息

Department of Chemistry, Ohio State University, Columbus 43210, USA.

出版信息

Acta Crystallogr C. 1998 Oct 15;54 ( Pt 10):1503-5. doi: 10.1107/s0108270198005915.

DOI:10.1107/s0108270198005915
PMID:9807799
Abstract

The title acid, C8H7NO4.0.5H2O, crystallized in the centrosymmetric space group C2/c in a zwitterionic form (5-ammonioisophthalate), with the water molecule on a twofold axis. The three ammonio H atoms and the H atom on the remaining carboxyl group, which are involved in hydrogen bonding, are ordered. Three intermolecular N-H...O hydrogen bonds have N...O distances ranging from 2.762 (2) to 2.905 (2) A and N-H...O angles ranging from 155 (2) to 163 (2) degrees. Two intermolecular O-H...O hydrogen bonds have O...O distances of 2.536 (2) and 2.746 (2) A, and O-H...O angles of 178 (2) and 176 (2) degrees. A three-dimensional network of hydrogen bonds is present. Through basic second-level graphs involving acid-to-acid hydrogen bonds, chains are more numerous than rings.

摘要

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