Information card for entry 2011865

Structure parameters

• Formula: C12 H10 Cl2 N4 O4
• Calculated formula: C12 H10 Cl2 N4 O4
• SMILES: C1([O-])=C(C(=O)C([O-])=C(C1=O)Cl)Cl.c1cc[nH][nH+]1.c1cc[nH][nH+]1
• Title of publication: 1:2 Complexes of chloranilic acid with pyrazole and imidazole, and the acetonitrile solvate of a 1:1 complex with imidazole
• Authors of publication: Ishida, Hiroyuki; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 476 - 479
• a: 8.043 ± 0.003 Å
• b: 5.459 ± 0.003 Å
• c: 15.74 ± 0.004 Å
• α: 90°
• β: 92.73 ± 0.02°
• γ: 90°
• Cell volume: 690.3 ± 0.5 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 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: 0.053
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections: 1.43
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No