Information card for entry 2240000

Structure parameters

• Chemical name: (<i>E</i>)-1,3-Dimethyl-2-[(3-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
• Formula: C11 H12 N6 O2
• Calculated formula: C11 H12 N6 O2
• SMILES: O=N(=O)c1cccc(/N=N/N=C2N(C=CN2C)C)c1
• Title of publication: Crystal structure of (<i>E</i>)-1,3-dimethyl-2-[(3-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
• Authors of publication: Patil, Siddappa; Bugarin, Alejandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 224 - 227
• a: 14.0377 ± 0.0005 Å
• b: 12.9071 ± 0.0005 Å
• c: 14.2995 ± 0.0005 Å
• α: 90°
• β: 113.605 ± 0.0008°
• γ: 90°
• Cell volume: 2374.09 ± 0.15 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes