Information card for entry 2221774

Structure parameters

• Chemical name: 2-(3-Methoxyphenyl)butanedinitrile
• Formula: C11 H10 N2 O
• Calculated formula: C11 H10 N2 O
• SMILES: c1(cc(ccc1)OC)C(CC#N)C#N
• Title of publication: 2-(3-Methoxyphenyl)butanedinitrile
• Authors of publication: Du, Wan-Xin; Ye, Yin; Wei, Xian-Wen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1165
• a: 5.5263 ± 0.0008 Å
• b: 16.105 ± 0.002 Å
• c: 11.0332 ± 0.0016 Å
• α: 90°
• β: 97.179 ± 0.002°
• γ: 90°
• Cell volume: 974.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes