Information card for entry 2226381

Structure parameters

• Chemical name: 2-Chloro-4-nitro-1<i>H</i>-imidazole
• Formula: C3 H2 Cl N3 O2
• Calculated formula: C3 H2 Cl N3 O2
• SMILES: Clc1[nH]cc(n1)N(=O)=O
• Title of publication: 2-Chloro-4-nitro-1<i>H</i>-imidazole
• Authors of publication: Fun, Hoong-Kun; Goh, Jia Hao; Chandrakantha, B.; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1828 - o1829
• a: 5.905 ± 0.002 Å
• b: 10.033 ± 0.004 Å
• c: 9.15 ± 0.003 Å
• α: 90°
• β: 105.18 ± 0.008°
• γ: 90°
• Cell volume: 523.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes