Information card for entry 2016116

Structure parameters

• Chemical name: 5-chloro-1,2-dimethyl-4-nitro-1H-imidazole
• Formula: C5 H6 Cl N3 O2
• Calculated formula: C5 H6 Cl N3 O2
• SMILES: O=N(=O)c1nc(n(c1Cl)C)C
• Title of publication: Two different modes of halogen bonding in two 4-nitroimidazole derivatives
• Authors of publication: Kubicki, Maciej; Wagner, Paweł
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o454 - o457
• a: 6.8119 ± 0.001 Å
• b: 7.0301 ± 0.0012 Å
• c: 8.5403 ± 0.0013 Å
• α: 66.631 ± 0.016°
• β: 80.204 ± 0.013°
• γ: 71.305 ± 0.014°
• Cell volume: 355.19 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes