Information card for entry 2234573

Structure parameters

• Chemical name: 4-[(1<i>E</i>)-3-(2,6-Dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• Formula: C16 H8 Cl2 F N O
• Calculated formula: C16 H8 Cl2 F N O
• SMILES: N#Cc1ccc(cc1)/C=C/C(=O)c1c(Cl)ccc(c1Cl)F
• Title of publication: 4-[(1<i>E</i>)-3-(2,6-Dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• 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: 5
• Pages of publication: o1413
• a: 13.2751 ± 0.0003 Å
• b: 8.5002 ± 0.0002 Å
• c: 13.9854 ± 0.0003 Å
• α: 90°
• β: 116.773 ± 0.001°
• γ: 90°
• Cell volume: 1408.95 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes