Information card for entry 2013625

Structure parameters

• Chemical name: 1-(4-chlorophenylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene
• Formula: C13 H7 Cl F3 N O2 S
• Calculated formula: C13 H7 Cl F3 N O2 S
• SMILES: c1(c(N(=O)=O)cc(C(F)(F)F)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: 7.1953 ± 0.0014 Å
• b: 8.4763 ± 0.0017 Å
• c: 11.811 ± 0.002 Å
• α: 84.35 ± 0.03°
• β: 88.05 ± 0.03°
• γ: 70.06 ± 0.03°
• Cell volume: 673.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes