Information card for entry 1529383

Structure parameters

• Formula: C2 H6 N6 O3
• Calculated formula: C2 H6 N6 O3
• SMILES: O=N(=O)/N=C(N)/NNC(=O)N
• Title of publication: Crystal and Molecular Structure of 2-nitro-1-ureidoguanidine
• Authors of publication: A.M. Astakhov; A.D. Vasilev; M.S. Molokeev; Yu.V. Kekin; L.A. Kruglyakova; R.S. Stepanov
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2003
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 326 - 329
• a: 4.469 ± 0.0002 Å
• b: 15.566 ± 0.001 Å
• c: 9.4131 ± 0.0007 Å
• α: 90°
• β: 94.896 ± 0.005°
• γ: 90°
• Cell volume: 652.43 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes