Information card for entry 2243726

Structure parameters

• Chemical name: (<i>E</i>)-1,3-Dimethyl-2-[3-(4-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)c1ccc(/N=N/N=C2N(C)C=CN2C)cc1
• Title of publication: Crystal structure and spectroscopic properties of (<i>E</i>)-1,3-dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole
• Authors of publication: Heras Martinez, Hector Mario; Chavez Flores, David; Hillesheim, Patrick C.; Patil, Siddappa; Bugarin, Alejandro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 130 - 133
• a: 27.7311 ± 0.0018 Å
• b: 7.1747 ± 0.0009 Å
• c: 11.7849 ± 0.0014 Å
• α: 90°
• β: 94.101 ± 0.004°
• γ: 90°
• Cell volume: 2338.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes