Information card for entry 2200519

Structure parameters

• Formula: C12 H11 N3 O7
• Calculated formula: C12 H11 N3 O7
• SMILES: c1(ccc(cc1N(=O)=O)N(=O)=O)O.O=n1ccc(OC)cc1
• Title of publication: 1:1 Complex of 2,4-dinitrophenol and 4-methoxypyridine <i>N</i>-oxide hydrate
• Authors of publication: Moreno-Fuquen, Rodolfo; Cano, Felix; Martinez-Ripoll, Martin; Montaño, Angela; Zukerman-Schpector, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o712 - o714
• a: 6.7683 ± 0.0005 Å
• b: 7.4976 ± 0.0007 Å
• c: 14.4864 ± 0.0002 Å
• α: 87.92 ± 0.01°
• β: 90.77 ± 0.01°
• γ: 114.18 ± 0.01°
• Cell volume: 670.19 ± 0.1 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: 0.0483
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes