Information card for entry 3500003

Structure parameters

• Formula: C5 H5 N3 O2
• Calculated formula: C5 H5 N3 O2
• SMILES: OC(=O)c1nccnc1N
• Authors of publication: Martin Lutz
• Journal of publication: Personal communication to COD
• Year of publication: 2011
• a: 3.681 ± 0.0002 Å
• b: 14.1272 ± 0.0005 Å
• c: 10.8138 ± 0.0005 Å
• α: 90°
• β: 98.267 ± 0.003°
• γ: 90°
• Cell volume: 556.5 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes