Information card for entry 2013996

Structure parameters

• Chemical name: 1-(4-chlorophenyl)-2-methyl-4-nitro-1H-imidazole-5-carbonitrile
• Formula: C11 H7 Cl N4 O2
• Calculated formula: C11 H7 Cl N4 O2
• SMILES: n1(c2ccc(Cl)cc2)c(C)nc(N(=O)=O)c1C#N
• Title of publication: Cyano‒cyano and chloro‒cyano interactions in two imidazole derivatives
• Authors of publication: Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o255 - o257
• a: 12.6819 ± 0.0016 Å
• b: 6.8018 ± 0.0011 Å
• c: 15.1799 ± 0.0016 Å
• α: 90°
• β: 114.497 ± 0.011°
• γ: 90°
• Cell volume: 1191.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No