Information card for entry 2229358

Structure parameters

• Chemical name: 1-{5-[2-Chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
• Formula: C13 H8 Cl F3 O S
• Calculated formula: C13 H8 Cl F3 O S
• SMILES: Clc1ccc(cc1c1ccc(s1)C(=O)C)C(F)(F)F
• Title of publication: 1-{5-[2-Chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
• Authors of publication: Lytvyn, Roman; Horak, Yuri; Matiychuk, Vasyl; Obushak, Mykola; Kinzhybalo, Vasyl
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o585
• a: 15.33 ± 0.006 Å
• b: 10.809 ± 0.004 Å
• c: 7.676 ± 0.003 Å
• α: 90°
• β: 93.72 ± 0.03°
• γ: 90°
• Cell volume: 1269.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes