Information card for entry 4109201

Structure parameters

• Formula: C54 H45 Br4 P3 Re6 S7
• Calculated formula: C54 H45 Br4 P3 Re6 S7
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%209([Re]9%2128([Re]3%141(Br)([Br]%189)([S]4%21)([S]%16%20)[S]6%17)(Br)([S]5%10)[S]%11%19)(Br)[S]%12%15)([S]7%13)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cluster Core Controlled Reactions of Substitution of Terminal Bromide Ligands by Triphenylphosphine in Octahedral Rhenium Chalcobromide Complexes
• Authors of publication: Michael A. Shestopalov; Yuri V. Mironov; Konstantin A. Brylev; Svetlana G. Kozlova; Vladimir E. Fedorov; Hartmut Spies; Hans-Jürgen Pietzsch; Holger Stephan; Gerhard Geipel; Gerd Bernhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3714 - 3721
• a: 11.6455 ± 0.0003 Å
• b: 14.8271 ± 0.0004 Å
• c: 20.1655 ± 0.0005 Å
• α: 76.738 ± 0.001°
• β: 74.951 ± 0.001°
• γ: 67.853 ± 0.001°
• Cell volume: 3080.6 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No