Information card for entry 2216535

Structure parameters

• Chemical name: 1-(2,3-Dimethoxybenzyl)-N-nitroimidazolidin-2-imine
• Formula: C12 H16 N4 O4
• Calculated formula: C12 H16 N4 O4
• SMILES: O(c1cccc(c1OC)CN1CCN\C1=N/N(=O)=O)C
• Title of publication: 1-(2,3-Dimethoxybenzyl)-<i>N</i>-nitroimidazolidin-2-imine
• Authors of publication: Liang-Zhong Xu; Zhong-Jie Xu; Wen-Zhao Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4685 - o4685
• a: 11.949 ± 0.003 Å
• b: 9.152 ± 0.002 Å
• c: 12.312 ± 0.003 Å
• α: 90°
• β: 91.102 ± 0.005°
• γ: 90°
• Cell volume: 1346.2 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes