Information card for entry 2009159

Structure parameters

• Formula: C10 H6 Cl2 N2 O4
• Calculated formula: C10 H6 Cl2 N2 O4
• SMILES: c1cnccn1.OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O
• Title of publication: 1:1 Complexes of chloranilic acid with pyrazine and morpholine: one- and two-dimensional hydrogen-bond networks
• Authors of publication: Ishida, Hiroyuki; Kashino, Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1923 - 1926
• a: 8.296 ± 0.005 Å
• b: 6.654 ± 0.002 Å
• c: 10.993 ± 0.002 Å
• α: 90°
• β: 101.6 ± 0.03°
• γ: 90°
• Cell volume: 594.4 ± 0.4 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections: 1.76
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No