Information card for entry 2012066

Structure parameters

• Formula: C18 H12 Cl2 N4 O8
• Calculated formula: C18 H12 Cl2 N4 O8
• SMILES: C(=O)(O)c1c(Cl)ccc(c1)N(=O)=O.c1nccnc1.c1(c(ccc(c1)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: 10.293 ± 0.004 Å
• b: 7.276 ± 0.002 Å
• c: 13.818 ± 0.006 Å
• α: 90°
• β: 105.17 ± 0.03°
• γ: 90°
• Cell volume: 998.8 ± 0.7 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: 0.072
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections: 1.33
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes