Information card for entry 2239868

Structure parameters

• Chemical name: 1-Methyl-2-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]-4-nitro-1<i>H</i>-imidazole
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: n1c(N(=O)=O)cn(c1/C=C/c1ccc(cc1)C)C
• Title of publication: Crystal structure of 1-methyl-2-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]-4-nitro-1<i>H</i>-imidazole
• Authors of publication: Alliouche, Hayette; Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o962 - o963
• a: 7.1774 ± 0.0008 Å
• b: 15.7931 ± 0.0016 Å
• c: 10.7901 ± 0.0011 Å
• α: 90°
• β: 101.798 ± 0.006°
• γ: 90°
• Cell volume: 1197.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0377
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes