Information card for entry 2003733

Structure parameters

• Chemical name: 2-methyl-1-phenyl-4-nitroimidazole
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: O=N(=O)c1nc(n(c1)c1ccccc1)C
• Title of publication: 2-Methyl-4-nitro-1-phenylimidazole and 2-Methyl-1-(<i>p</i>-methylphenyl)-4-nitroimidazole
• Authors of publication: Kowalski, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1670 - 1672
• a: 8.234 ± 0.004 Å
• b: 7.678 ± 0.005 Å
• c: 15.345 ± 0.008 Å
• α: 90°
• β: 99.94 ± 0.04°
• γ: 90°
• Cell volume: 955.6 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.1214
• Weighted residual factors for significantly intense reflections: 0.1021
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.188
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No