Information card for entry 2215061

Structure parameters

• Chemical name: 4-Hydroxy-3,5-dimethoxybenzonitrile
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O(c1c(O)c(OC)cc(c1)C#N)C
• Title of publication: 4-Hydroxy-3,5-dimethoxybenzonitrile at 125K
• Authors of publication: Xiang-Wei Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3797 - o3797
• a: 8.9624 ± 0.0012 Å
• b: 12.5413 ± 0.0016 Å
• c: 15.881 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes