Information card for entry 1513567

Structure parameters

• Formula: C10 H10 N4 O2
• Calculated formula: C10 H10 N4 O2
• SMILES: c1(ccccc1N)n1c(C)nc(c1)N(=O)=O
• Title of publication: Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole
• Authors of publication: Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 110 - 118
• a: 10.978 ± 0.001 Å
• b: 10.006 ± 0.001 Å
• c: 18.488 ± 0.002 Å
• α: 90°
• β: 97.223 ± 0.004°
• γ: 90°
• Cell volume: 2014.7 ± 0.3 ų
• Cell temperature: 35 K
• Ambient diffraction temperature: 35 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: 0.0291
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections included in the refinement: 0.0281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No