Information card for entry 2016117

Structure parameters

• Chemical name: 2-chloro-1-methyl-4-nitro-1H-imidazole
• Formula: C4 H4 Cl N3 O2
• Calculated formula: C4 H4 Cl N3 O2
• SMILES: c1(n(cc(n1)N(=O)=O)C)Cl
• 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: 11.655 ± 0.0009 Å
• b: 6.1372 ± 0.0005 Å
• c: 8.6994 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 622.26 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes