Information card for entry 2235815

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3- [4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C29 H22 F2 O2 S
• Calculated formula: C29 H22 F2 O2 S
• SMILES: S(c1ccc(/C=C/C(=O)c2c(OC)cc(cc2c2ccc(F)cc2)c2ccc(F)cc2)cc1)C
• Title of publication: (2<i>E</i>)-1-(4,4''-Difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Samshuddin, S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2378
• a: 6.9341 ± 0.0003 Å
• b: 11.444 ± 0.0004 Å
• c: 15.4719 ± 0.0005 Å
• α: 89.611 ± 0.003°
• β: 84.738 ± 0.003°
• γ: 74.981 ± 0.003°
• Cell volume: 1180.63 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes