Information card for entry 7114804

Structure parameters

• Formula: C13 H10 N2 O3
• Calculated formula: C13 H10 N2 O3
• SMILES: O=C(Nc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Substituent effects on aromatic interactions in the solid state
• Authors of publication: Adams, Harry; Bernad Jr., Pablo L.; Hembury, Guy A.; Hunter, Christopher A.; McCabe, James F.; Eggleston, Drake S.; Haltiwanger, R. Curtis; Livingstone, David J.; D. M. Harris, Kenneth; Kariuki, Benson M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 16
• Pages of publication: 1500
• a: 5.218 ± 0.002 Å
• b: 8.412 ± 0.003 Å
• c: 13.249 ± 0.006 Å
• α: 102.61 ± 0.04°
• β: 98.64 ± 0.05°
• γ: 92.87 ± 0.03°
• Cell volume: 559 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No