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The ab initio crystal structure determination of α-malonic acid from neutron powder diffraction data

✍ Scribed by R.G. Delaplane; W.I.F. David; R.M. Ibberson; C.C. Wilson

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
338 KB
Volume
201
Category
Article
ISSN
0009-2614

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✦ Synopsis

The crystal structure of the a phase of malonic acid has been determined ab initio from high-resolution neutron powder diffrao tion data at 373 K. Thestructure is orthorhombic: a-7.64800( 1) A, b=5.0211 I (I) A, c= 11.55803(2) A, V,=443.84_A3 with four molecules in the unit cell and is character&d by hydrogen bonded dimeric units linked through symmetry equivalent car-boxy1 groups, The molecules form zig-zag chains along the c-axis direction but in contrast to the triclinic ambient temperature p phase there is a twisting of the carboxylic groups rendering them equivalent and related by a twofold axis.

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