Information card for entry 2008923

Structure parameters

• Chemical name: 3-chloro-1-(4,5-dinitroimidazolyl)propan-2-ol
• Formula: C6 H7 Cl N4 O5
• Calculated formula: C6 H7 Cl N4 O5
• SMILES: n1(cnc(c1N(=O)=O)N(=O)=O)CC(CCl)O
• Title of publication: Azole. 42. Über Nitropiperidinoimidazolderivate
• Authors of publication: Gzella, Andrzej; Wrzeciono, Urszula; Pöppel, Wolfram
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1562 - 1565
• a: 10.3098 ± 0.0013 Å
• b: 8.4972 ± 0.0008 Å
• c: 11.4264 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1001 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No