Information card for entry 2232750

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(4,4''-difluoro-5'-methoxy- 1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Formula: C29 H21 Br F2 O3
• Calculated formula: C29 H21 Br F2 O3
• SMILES: Brc1c(OC)ccc(/C=C/C(=O)c2c(OC)cc(c3ccc(F)cc3)cc2c2ccc(F)cc2)c1
• Title of publication: (2<i>E</i>)-3-(3-Bromo-4-methoxyphenyl)-1-(4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Shahani, Tara; Samshuddin, S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3514
• a: 9.6902 ± 0.0006 Å
• b: 20.3345 ± 0.0012 Å
• c: 12.9556 ± 0.0008 Å
• α: 90°
• β: 110.636 ± 0.001°
• γ: 90°
• Cell volume: 2389 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes