Information card for entry 2005672

Structure parameters

• Chemical name: 4-octyloxybiphenyl-4'-yl 4-Methoxybenzoate
• Formula: C28 H32 O4
• Calculated formula: C28 H32 O4
• SMILES: O(c1ccc(cc1)c1ccc(OC(=O)c2ccc(OC)cc2)cc1)CCCCCCCC
• Title of publication: 4-Octyloxybiphenyl-4'-yl 4-Methoxybenzoate
• Authors of publication: Hori, K.; Nishiura, Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2922 - 2924
• a: 20.19 ± 0.004 Å
• b: 5.388 ± 0.002 Å
• c: 22.728 ± 0.003 Å
• α: 90°
• β: 107.502 ± 0.011°
• γ: 90°
• Cell volume: 2358 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1302
• Weighted residual factors for significantly intense reflections: 0.1259
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No