Information card for entry 2011867

Structure parameters

• Formula: C11 H9 Cl2 N3 O4
• Calculated formula: C11 H9 Cl2 N3 O4
• SMILES: ClC1C(=O)C(=C(Cl)C(=O)C1=O)O.[nH]1c[nH]cc1.N#CC
• 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: 9.3895 ± 0.0019 Å
• b: 9.628 ± 0.002 Å
• c: 8.214 ± 0.002 Å
• α: 95.86 ± 0.02°
• β: 99.82 ± 0.02°
• γ: 111.156 ± 0.016°
• Cell volume: 671.5 ± 0.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.063
• 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