Information card for entry 2235050

Structure parameters

• Chemical name: (2<i>E</i>)-3-(4-Cyanophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''- terphenyl-4'-yl)prop-2-en-1-one
• Formula: C29 H19 F2 N O2
• Calculated formula: C29 H19 F2 N O2
• SMILES: Fc1ccc(cc1)c1cc(c2ccc(F)cc2)cc(OC)c1C(=O)/C=C/c1ccc(cc1)C#N
• Title of publication: (2<i>E</i>)-3-(4-Cyanophenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1877 - o1878
• a: 6.9656 ± 0.0002 Å
• b: 11.2404 ± 0.0003 Å
• c: 14.6014 ± 0.0003 Å
• α: 96.108 ± 0.001°
• β: 90.415 ± 0.001°
• γ: 104.764 ± 0.001°
• Cell volume: 1098.51 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0689
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes