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

R. G. Delaplane, W. I.F. David, R. M. Ibberson, C. C. Wilson

Research output: Contribution to journalArticlepeer-review

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Abstract

The crystal structure of the α phase of malonic acid has been determined ab initio from high-resolution neutron powder diffraction data at 373 K. The structure is orthorhombic: a = 7.64800(1) Å, b = 5.02111(1) Å, c = 11.55803(2) Å, Vc = 443.84 Å3 with four molecules in the unit cell and is characterised by hydrogen bonded dimeric units linked through symmetry equivalent carboxyl groups. The molecules form zig-zag chains along the c-axis direction but in contrast to the triclinic ambient temperature β phase there is a twisting of the carboxylic groups rendering them equivalent and related by a twofold axis.

Original languageEnglish
Pages (from-to)75-78
Number of pages4
JournalChemical Physics Letters
Volume201
Issue number1-4
DOIs
StatePublished - Jan 1 1993
Externally publishedYes

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