Information card for entry 2220894

Structure parameters

• Chemical name: Bis(2-bromobenzyl) trisulfide
• Formula: C14 H12 Br2 S3
• Calculated formula: C14 H12 Br2 S3
• SMILES: Brc1ccccc1CSSSCc1ccccc1Br
• Title of publication: Bis(2-bromobenzyl) trisulfide
• Authors of publication: Singh, Suneel. P.; Lough, Alan. J.; Schwan, Adrian. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o361
• a: 12.771 ± 0.003 Å
• b: 13.03 ± 0.003 Å
• c: 4.7635 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 792.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes