Information card for entry 2105900

Structure parameters

• Formula: C6 H12 Br2 Pd S3
• Calculated formula: C6 H12 Br2 Pd S3
• SMILES: C1[S]2CC[S]([Pd]2(Br)Br)CCSC1
• Title of publication: High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes
• Authors of publication: Allan, David R.; Bailey, Daniel; Bird, Nigel; Blake, Alexander J.; Champness, Neil R.; Huang, Deguang; Keane, Conal P.; McMaster, Jonathan; Prior, Timothy J.; Tidey, Jeremiah P.; Schröder, Martin
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 469 - 486
• a: 7.0751 ± 0.0019 Å
• b: 11.356 ± 0.002 Å
• c: 11.8 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 948 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 6470000 kPa
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes