Information card for entry 2234817

Structure parameters

• Chemical name: (<i>E</i>)-3-(2-Chlorophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Formula: C28 H19 Cl F2 O2
• Calculated formula: C28 H19 Cl F2 O2
• SMILES: Clc1c(/C=C/C(=O)c2c(cc(cc2OC)c2ccc(F)cc2)c2ccc(F)cc2)cccc1
• Title of publication: (<i>E</i>)-3-(2-Chlorophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Authors of publication: Samshuddin, S.; Narayana, Badiadka; Yathirajan, Hemmige S.; Betz, Richard; Gerber, Thomas; Hosten, Eric
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1538 - o1539
• a: 14.2065 ± 0.0007 Å
• b: 6.8651 ± 0.0003 Å
• c: 22.4817 ± 0.0011 Å
• α: 90°
• β: 101.406 ± 0.002°
• γ: 90°
• Cell volume: 2149.32 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes