Information card for entry 2204406

Structure parameters

• Formula: C13 H8 Cl N3 O4
• Calculated formula: C13 H8 Cl N3 O4
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)O.n1cc(ccc1)C#N
• Title of publication: 3-Cyanopyridine‒2-chloro-4-nitrobenzoic acid (1/1)
• Authors of publication: Hiroyuki Ishida; Takeo Fukunaga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1664 - o1665
• a: 10.012 ± 0.003 Å
• b: 10.318 ± 0.003 Å
• c: 13.974 ± 0.002 Å
• α: 90°
• β: 110.767 ± 0.015°
• γ: 90°
• Cell volume: 1349.8 ± 0.6 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.122
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes