Information card for entry 2236943

Structure parameters

• Chemical name: (2<i>E</i>)-3-(4-Bromophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Formula: C28 H19 Br F2 O2
• Calculated formula: C28 H19 Br F2 O2
• SMILES: Brc1ccc(/C=C/C(=O)c2c(OC)cc(cc2c2ccc(F)cc2)c2ccc(F)cc2)cc1
• Title of publication: (2<i>E</i>)-3-(4-Bromophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Authors of publication: Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3433 - o3434
• a: 6.9648 ± 0.0002 Å
• b: 11.3616 ± 0.0003 Å
• c: 14.7219 ± 0.0004 Å
• α: 95.983 ± 0.001°
• β: 92.601 ± 0.001°
• γ: 105.676 ± 0.001°
• Cell volume: 1112.23 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes