Information card for entry 2013995

Structure parameters

• Chemical name: 2-methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile
• Formula: C11 H8 N4 O2
• Calculated formula: C11 H8 N4 O2
• SMILES: n1(c2ccccc2)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: 9.8976 ± 0.0009 Å
• b: 9.6168 ± 0.0009 Å
• c: 11.67 ± 0.001 Å
• α: 90°
• β: 103.313 ± 0.007°
• γ: 90°
• Cell volume: 1080.94 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No