Information card for entry 2238860

Structure parameters

• Chemical name: 2,5-Dimethoxybenzonitrile
• Formula: C9 H9 N O2
• Calculated formula: C9 H9 N O2
• SMILES: COc1ccc(c(c1)C#N)OC
• Title of publication: 2,5-Dimethoxybenzonitrile
• Authors of publication: Bugenhagen, Bernhard; Al Jasem, Yosef; Thiemann, Thies
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1808
• a: 3.91001 ± 0.00015 Å
• b: 11.3347 ± 0.0004 Å
• c: 17.8432 ± 0.0006 Å
• α: 90°
• β: 93.4 ± 0.003°
• γ: 90°
• Cell volume: 789.4 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No