Information card for entry 2232660

Structure parameters

• Chemical name: (<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C28 H19 F2 N O4
• Calculated formula: C28 H19 F2 N O4
• SMILES: Fc1ccc(c2cc(OC)c(C(=O)/C=C/c3ccc(N(=O)=O)cc3)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-(4-nitrophenyl)prop-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: o3179 - o3180
• a: 23.3751 ± 0.0007 Å
• b: 6.9098 ± 0.0002 Å
• c: 13.7879 ± 0.0005 Å
• α: 90°
• β: 99.243 ± 0.002°
• γ: 90°
• Cell volume: 2198.07 ± 0.12 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: 0.0508
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes