Information card for entry 2234069

Structure parameters

• Chemical name: 3-{[(4<i>Z</i>)-1,2-Dimethyl-5-oxoimidazol-4-ylidene]methyl}- 4-hydroxybenzonitrile
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: O=C1N(C(=NC\1=C/c1c(O)ccc(c1)C#N)C)C
• Title of publication: 3-{[(4<i>Z</i>)-1,2-Dimethyl-5-oxoimidazol-4-ylidene]methyl}-4-hydroxybenzonitrile
• Authors of publication: Tsai, Hsing-Yang; Chang, Ming-Jen; Fang, Tzu-Chien; Luo, Ming-Hui; Chen, Kew-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o867 - o868
• a: 24.9655 ± 0.001 Å
• b: 3.8349 ± 0.0001 Å
• c: 26.7584 ± 0.001 Å
• α: 90°
• β: 115.488 ± 0.005°
• γ: 90°
• Cell volume: 2312.52 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0605
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes