Information card for entry 2018314

Structure parameters

• Common name: chloranilic acid‒pyrrolidin-2-one (1/1)
• Chemical name: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione‒pyrrolidin-2-one (1/1)
• Formula: C10 H9 Cl2 N O5
• Calculated formula: C10 H9 Cl2 N O5
• SMILES: ClC1=C(O)C(=O)C(=C(O)C1=O)Cl.O=C1NCCC1
• Title of publication: Hydrogen-bonded structures of the 1:1 and 1:2 compounds of chloranilic acid with pyrrolidin-2-one and piperidin-2-one
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o500 - o504
• a: 7.7256 ± 0.0004 Å
• b: 19.3792 ± 0.0011 Å
• c: 15.2486 ± 0.0008 Å
• α: 90°
• β: 94.404 ± 0.002°
• γ: 90°
• Cell volume: 2276.2 ± 0.2 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes