Information card for entry 2009045

Structure parameters

• Formula: C14 H10 Cl2 N4 O4
• Calculated formula: C14 H10 Cl2 N4 O4
• SMILES: c1cnccn1.c1cnccn1.OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O
• Title of publication: 1:2 Complexes of chloranilic acid with pyrimidine and pyrazine
• Authors of publication: Ishida, Hiroyuki; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1714 - 1717
• a: 3.8283 ± 0.0007 Å
• b: 18.514 ± 0.005 Å
• c: 10.795 ± 0.003 Å
• α: 90°
• β: 94.48 ± 0.02°
• γ: 90°
• Cell volume: 762.8 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 1.37
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No