Information card for entry 2201066

Structure parameters

• Formula: C12 H12 N2 O5
• Calculated formula: C12 H12 N2 O5
• SMILES: c1cc(c(cn1=O)C)N(=O)=O.c1c(ccc(c1)O)O
• Title of publication: The 1:1 complex of hydroquinone and 3-methy-4-nitropyridine 1-oxide
• Authors of publication: Moreno-Fuquen, Rodolfo; Montaño, Angela Marcela; Atencio, Reinaldo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o623 - o625
• a: 7.8593 ± 0.0016 Å
• b: 8.429 ± 0.003 Å
• c: 9.039 ± 0.003 Å
• α: 84.39 ± 0.03°
• β: 89.92 ± 0.02°
• γ: 88.91 ± 0.03°
• Cell volume: 595.8 ± 0.3 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: 0.048
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes