Information card for entry 2013518

Structure parameters

• Chemical name: 2-Nitrimino-1-nitroimidazolidine
• Formula: C3 H5 N5 O4
• Calculated formula: C3 H5 N5 O4
• SMILES: N(=O)(/N=C/1NCCN1N(=O)=O)=O
• Title of publication: 2-Nitrimino-1-nitroimidazolidine
• Authors of publication: Vasiliev, Alexander D.; Astachov, Alexander M.; Molokeev, Maxim S.; Kruglyakova, Ludmila A.; Stepanov, Rudolf S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o499 - o501
• a: 12.897 ± 0.001 Å
• b: 12.897 ± 0.001 Å
• c: 8.0078 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1332 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes