Information card for entry 2232662

Structure parameters

• Chemical name: 4-Chloro-2-nitrobenzoic acid‒pyrazine (2/1)
• Formula: C18 H12 Cl2 N4 O8
• Calculated formula: C18 H12 Cl2 N4 O8
• SMILES: c1c(ccc(c1N(=O)=O)C(=O)O)Cl.c1nccnc1.c1(c(cc(cc1)Cl)N(=O)=O)C(=O)O
• Title of publication: 4-Chloro-2-nitrobenzoic acid‒pyrazine (2/1)
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3222
• a: 4.87662 ± 0.00013 Å
• b: 13.5385 ± 0.0003 Å
• c: 14.7981 ± 0.0006 Å
• α: 90°
• β: 90.858 ± 0.002°
• γ: 90°
• Cell volume: 976.89 ± 0.05 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 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: 0.0351
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes