Information card for entry 2224838

Structure parameters

• Chemical name: 4'-Formylbiphenyl-4-yl acetate
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O(c1ccc(c2ccc(C=O)cc2)cc1)C(=O)C
• Title of publication: 4'-Formylbiphenyl-4-yl acetate
• Authors of publication: Xu, Sheng-guang; Liu, Jun-shen; Wang, Chun-hua; Ji, Chun-nuan; Liu, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o398
• a: 9.25 ± 0.006 Å
• b: 7.499 ± 0.004 Å
• c: 9.596 ± 0.006 Å
• α: 90°
• β: 113.695 ± 0.01°
• γ: 90°
• Cell volume: 609.5 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes