Information card for entry 1519917

Structure parameters

• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: c1(C)ncc(n1CCO)N(=O)=O
• Title of publication: C6H9N3O3
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Maurya, M. R.; Azam, A.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 606
• a: 6.9056 ± 0.0014 Å
• b: 8.6519 ± 0.0017 Å
• c: 12.818 ± 0.003 Å
• α: 90°
• β: 94.41 ± 0.03°
• γ: 90°
• Cell volume: 763.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No