Information card for entry 1520427

Structure parameters

• Formula: C12 H8 N2 O4
• Calculated formula: C12 H8 N2 O4
• SMILES: CC(=O)Oc1ccc(c(c1C#N)C#N)OC(=O)C
• Title of publication: C12H8N2O4
• Authors of publication: Holliman, Peter J.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 650
• a: 7.7644 ± 0.0002 Å
• b: 8.7396 ± 0.0003 Å
• c: 9.6184 ± 0.0003 Å
• α: 108.028 ± 0.001°
• β: 96.346 ± 0.002°
• γ: 107.648 ± 0.002°
• Cell volume: 576.19 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No