Information card for entry 2013626

Structure parameters

• Chemical name: 1-(4-chlorophenylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene
• Formula: C13 H7 Cl F3 N O2 S
• Calculated formula: C13 H7 Cl F3 N O2 S
• SMILES: c1(c(C(F)(F)F)cc(N(=O)=O)cc1)Sc1ccc(Cl)cc1
• Title of publication: 1-(4-Chlorophenylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene and 1-(4-chlorophenylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene
• Authors of publication: Daniel E. Lynch; Ian M^c^Clenaghan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o641 - o643
• a: 12.335 ± 0.003 Å
• b: 9.2477 ± 0.0018 Å
• c: 12.929 ± 0.003 Å
• α: 90°
• β: 108.32 ± 0.03°
• γ: 90°
• Cell volume: 1400.1 ± 0.6 ų
• Cell temperature: 568 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.1971
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes