Information card for entry 2107485

Structure parameters

• Formula: C6 H6 N4 O4
• Calculated formula: C6 H6 N4 O4
• SMILES: o1c(ccc1/C=N/NC(=O)N)N(=O)=O
• Title of publication: New polymorphs of an old drug: conformational and synthon polymorphism of 5-nitrofurazone
• Authors of publication: Pogoda, Dorota; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 263 - 273
• a: 13.5703 ± 0.0006 Å
• b: 7.8254 ± 0.0003 Å
• c: 7.9677 ± 0.0004 Å
• α: 90°
• β: 102.26 ± 0.004°
• γ: 90°
• Cell volume: 826.82 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0413
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes