Information card for entry 2005080

Structure parameters

• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: c1(ccc(cc1)O)N(=O)=O.c1cccc(C)n1=O
• Title of publication: 1:1 Complex Formed by 2-Picoline <i>N</i>-Oxide and 4-Nitrophenol
• Authors of publication: Moreno-Fuquen, R.; do Gambardella, M. T.; de Santos, R. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1745 - 1747
• a: 10.9215 ± 0.001 Å
• b: 9.54 ± 0.002 Å
• c: 11.9604 ± 0.001 Å
• α: 90°
• β: 107.2 ± 0.01°
• γ: 90°
• Cell volume: 1190.4 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1144
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 3.302
• Goodness-of-fit parameter for significantly intense reflections: 3.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No