Information card for entry 2107484

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: 4.1964 ± 0.0003 Å
• b: 7.0129 ± 0.0005 Å
• c: 14.4528 ± 0.001 Å
• α: 90°
• β: 90.924 ± 0.007°
• γ: 90°
• Cell volume: 425.28 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes