Information card for entry 2233287

Structure parameters

• Chemical name: 1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)ethanone
• Formula: C21 H16 F2 O2
• Calculated formula: C21 H16 F2 O2
• SMILES: Fc1ccc(cc1)c1cc(OC)c(c(c1)c1ccc(F)cc1)C(=O)C
• Title of publication: 1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)ethanone
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o163
• a: 6.0816 ± 0.0007 Å
• b: 25.997 ± 0.003 Å
• c: 10.9061 ± 0.0012 Å
• α: 90°
• β: 100.866 ± 0.002°
• γ: 90°
• Cell volume: 1693.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes