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Chloranilic acid: a redetermination at 100?K.

ABSTRACT: The crystal structure of chloranilic acid, C(6)H(2)Cl(2)O(4), was first described by Andersen in 1967 [Andersen, E. K. (1967). Acta Cryst. 22, 188-191] at room temperature using visually estimated intensities. Taking into account the importance of the title compound, we have redetermined the structure at 100?(1)?K. The approximately planar mol-ecule [the maximum deviation from the mean plane through the ring is 0.0014?(9)?Å for the ring atoms and 0.029?(3)?Å for the other atoms] occupies a special position, lying across the center of symmetry. In the crystal structure, a two-dimensional hydrogen-bonded network sustained by O-H?O inter-actions runs approximately parallel to [101]. The two-dimensional layers are further packed in a parallel fashion, stabilized by Cl?Cl inter-actions [Cl?Cl = 3.2838?(8)?Å, C-Cl?Cl = 152.96?(6)°].

SUBMITTER: Dutkiewicz G

PROVIDER: S-EPMC2979702 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

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Chloranilic acid: a redetermination at 100 K.

Dutkiewicz Grzegorz G Yathirajan H S HS Al-Arique Q N M Hakim QN Narayana B B Kubicki Maciej M

Acta crystallographica. Section E, Structure reports online 20100130 Pt 2

The crystal structure of chloranilic acid, C(6)H(2)Cl(2)O(4), was first described by Andersen in 1967 [Andersen, E. K. (1967). Acta Cryst. 22, 188-191] at room temperature using visually estimated intensities. Taking into account the importance of the title compound, we have redetermined the structure at 100 (1) K. The approximately planar mol-ecule [the maximum deviation from the mean plane through the ring is 0.0014 (9) Å for the ring atoms and 0.029 (3) Å for the other atoms] occupies a speci ...[more]

PMID: 21579900

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