Information card for entry 2209245

Structure parameters

• Chemical name: Dibenzyl sulphide
• Formula: C14 H14 S
• Calculated formula: C14 H14 S
• SMILES: S(Cc1ccccc1)Cc1ccccc1
• Title of publication: Dibenzyl sulfide at 150 K
• Authors of publication: Hansson, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2377 - o2379
• a: 13.9913 ± 0.0012 Å
• b: 11.3985 ± 0.0008 Å
• c: 7.2081 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.55 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes