Information card for entry 2234244

Structure parameters

• Chemical name: (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-phenylprop-2-en-1-one
• Formula: C15 H9 Cl2 F O
• Calculated formula: C14.994 H9 Cl2 F O
• SMILES: O=C(c1c(Cl)ccc(c1Cl)F)/C=C/c1ccccc1
• Title of publication: (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-phenylprop-2-en-1-one
• Authors of publication: Praveen, Aletti S.; Yathirajan, Hemmige S.; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1085
• a: 11.339 ± 0.0003 Å
• b: 10.3896 ± 0.0003 Å
• c: 11.393 ± 0.0003 Å
• α: 90°
• β: 97.078 ± 0.001°
• γ: 90°
• Cell volume: 1331.95 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes