Information card for entry 2201576

Structure parameters

• Formula: C11 H8 Cl N3 O4
• Calculated formula: C11 H8 Cl N3 O4
• SMILES: Clc1c(N(=O)=O)cc(cc1)C(=O)O.n1ncccc1
• Title of publication: The 1:1 complex of 4-chloro-3-nitrobenzoic acid and pyridazine
• Authors of publication: Hiroyuki Ishida; Takeo Fukunaga; Setsuo Kashino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1081 - o1082
• a: 3.7659 ± 0.0004 Å
• b: 27.486 ± 0.006 Å
• c: 11.7723 ± 0.0015 Å
• α: 90°
• β: 96.677 ± 0.01°
• γ: 90°
• Cell volume: 1210.3 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.063
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections: 1.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes