Information card for entry 2237095

Structure parameters

• Chemical name: 3,3-Dinitroazetidinium chloride
• Formula: C3 H6 Cl N3 O4
• Calculated formula: C3 H6 Cl N3 O4
• SMILES: C1C(N(=O)=O)(N(=O)=O)C[NH2+]1.[Cl-]
• Title of publication: 3,3-Dinitroazetidinium chloride
• Authors of publication: Yan, Biao; Li, Hong-Ya; Zhao, Ning-Ning; Li, Jie; Ma, Hai-Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3376
• a: 6.6807 ± 0.0017 Å
• b: 10.4409 ± 0.0017 Å
• c: 9.9707 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 695.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes