Information card for entry 2012065

Structure parameters

• Formula: C18 H12 Cl2 N4 O8
• Calculated formula: C18 H12 Cl2 N4 O8
• SMILES: c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O.c1cnccn1.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O
• Title of publication: 2:1 Complexes of 2-chloro-4-nitrobenzoic acid and 2-chloro-5-nitrobenzoic acid with pyrazine
• Authors of publication: Ishida, Hiroyuki; Rahman, Bilkish; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 876 - 879
• a: 3.828 ± 0.0005 Å
• b: 12.7738 ± 0.0016 Å
• c: 21.203 ± 0.003 Å
• α: 90°
• β: 91.118 ± 0.014°
• γ: 90°
• Cell volume: 1036.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.077
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 1.38
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes