Information card for entry 2104970

Structure parameters

• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: c1(ccccc1N)n1cc(N(=O)=O)nc1C
• Title of publication: <i>R</i>-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with <i>Z</i>' = 2
• Authors of publication: Paul, Agnieszka; Kubicki, Maciej; Jelsch, Christian; Durand, Pierrick; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: 365 - 378
• a: 11.0299 ± 0.0002 Å
• b: 10.0921 ± 0.0002 Å
• c: 18.6365 ± 0.0003 Å
• α: 90°
• β: 97.238 ± 0.002°
• γ: 90°
• Cell volume: 2057.99 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0252
• Weighted residual factors for all reflections included in the refinement: 0.0253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes