Information card for entry 2233670

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Formula: C15 H8 Cl2 F2 O
• Calculated formula: C15 H8 Cl2 F2 O
• SMILES: Fc1ccc(cc1)/C=C/C(=O)c1c(Cl)ccc(c1Cl)F
• Title of publication: (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Praveen, Aletti S.; Yathirajan, Hemmige S.; Narayana, Badiadka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o512
• a: 12.2311 ± 0.0003 Å
• b: 10.3115 ± 0.0002 Å
• c: 11.2468 ± 0.0003 Å
• α: 90°
• β: 108.935 ± 0.001°
• γ: 90°
• Cell volume: 1341.7 ± 0.06 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: 0.0444
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes