Information card for entry 2232947

Structure parameters

• Chemical name: (<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-phenylprop-2-en-1-one
• Formula: C28 H20 F2 O2
• Calculated formula: C28 H20 F2 O2
• SMILES: Fc1ccc(c2cc(OC)c(C(=O)/C=C/c3ccccc3)c(c2)c2ccc(F)cc2)cc1
• Title of publication: (<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-phenylprop-2-en-1-one
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Samshuddin, S.; Narayana, Badiadka; Yathirajan, Hemmige S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3159 - o3160
• a: 13.9226 ± 0.0004 Å
• b: 6.7977 ± 0.0002 Å
• c: 22.4531 ± 0.0007 Å
• α: 90°
• β: 101.874 ± 0.001°
• γ: 90°
• Cell volume: 2079.53 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes