Information card for entry 1529386

Structure parameters

• Formula: C2 H5 N5 O4
• Calculated formula: C2 H6 N5 O4
• SMILES: N(C(=N\N(=O)=O)\N)(N(=O)=O)C
• Title of publication: Crystal and molecular structure of 1-methyl-1,2-dinitroguanidine
• Authors of publication: A.D. Vasiliev; A.M. Astakhov; M.S. Molokeev; L.A. Kruglyakova; R.S. Stepanov
• Journal of publication: Journal of Structural Chemistry
• Year of publication: 2004
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 532 - 536
• a: 11.116 ± 0.001 Å
• b: 18.075 ± 0.002 Å
• c: 6.559 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes