Information card for entry 2008699

Structure parameters

• Formula: C14 H10 Cl2 N4 O4
• Calculated formula: C14 H10 Cl2 N4 O4
• SMILES: ClC1=C(O)C(=O)C(Cl)=C(O)C1=O.c1ccnnc1.c1cccnn1
• Title of publication: Pyridinium and 1,2-diazinium salts of chloranilic acid
• Authors of publication: Ishida, Hiroyuki; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1149 - 1152
• a: 3.799 ± 0.001 Å
• b: 20.292 ± 0.005 Å
• c: 9.675 ± 0.002 Å
• α: 90°
• β: 99.69 ± 0.02°
• γ: 90°
• Cell volume: 735.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.06
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 1.55
• Goodness-of-fit parameter for all reflections included in the refinement: 1.55
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No