Information card for entry 2225229

Structure parameters

• Common name: 1,3-bis(phenylthiomethyl)benzene
• Chemical name: 1,3-Bis(phenylsufanylmethyl)benzene
• Formula: C20 H18 S2
• Calculated formula: C20 H18 S2
• SMILES: c1cc(CSc2ccccc2)cc(c1)CSc1ccccc1
• Title of publication: 1,3-Bis(phenylsufanylmethyl)benzene
• Authors of publication: Stewart, Constantine A.; Dickie, Diane A.; Kemp, Richard A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o677 - o678
• a: 32.072 ± 0.002 Å
• b: 7.6053 ± 0.0005 Å
• c: 6.8224 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1664.1 ± 0.19 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 3
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes