Information card for entry 2207835

Structure parameters

• Chemical name: 6-Nitro-1-deazapurine
• Formula: C6 H4 N4 O2
• Calculated formula: C6 H4 N4 O2
• SMILES: O=N(=O)c1ccnc2nc[nH]c12
• Title of publication: 6-Nitro-1-deazapurine
• Authors of publication: Müller, Jens; Gil Bardají, Elisa; Polonius, Fabian-Alexander
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o223 - o225
• a: 11.684 ± 0.002 Å
• b: 9.575 ± 0.0019 Å
• c: 7.2052 ± 0.0014 Å
• α: 90°
• β: 116.53 ± 0.03°
• γ: 90°
• Cell volume: 721.2 ± 0.3 ų
• Cell temperature: 298 ± 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 significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes