Information card for entry 2209542

Structure parameters

• Chemical name: 2-Nitropropane-1,3-diol
• Formula: C3 H7 N O4
• Calculated formula: C3 H7 N O4
• SMILES: O=N(=O)C(CO)CO
• Title of publication: 2-Nitropropane-1,3-diol
• Authors of publication: Sha-Sha Liu; Xiao-Hong Ren; Shuai Zhao; Hong-Mei Niu; Jian Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2822 - o2823
• a: 10.331 ± 0.003 Å
• b: 6.322 ± 0.002 Å
• c: 8.52 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 556.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes