Information card for entry 1529382

Structure parameters

• Formula: C4 H5 N5 O3
• Calculated formula: C4 H5 N5 O3
• SMILES: O=N(=O)c1nc([nH]n1)NC(=O)C
• Title of publication: Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole
• Authors of publication: A.D. Vasiliev; A.M. Astakhov; V.E. Zadov; M.S. Molokeev; O.V. Bindarovich; L.A. Kruglyakova; R.S. Stepanov
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2003
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 897 - 901
• a: 8.2079 ± 0.0007 Å
• b: 13.096 ± 0.001 Å
• c: 13.65 ± 0.001 Å
• α: 90°
• β: 100.635 ± 0.007°
• γ: 90°
• Cell volume: 1442 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54051 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes