Information card for entry 4109199

Structure parameters

• Formula: C72 H60 Br2 P4 Re6 S8
• Calculated formula: C72 H60 Br2 P4 Re6 S8
• SMILES: [P]([Re]1234567[S]8[Re]9%10%11%12%135([P](c5ccccc5)(c5ccccc5)c5ccccc5)[S]5[Re]%14%15%16%17%18%11([P](c%11ccccc%11)(c%11ccccc%11)c%11ccccc%11)[S]%11[Re]%19%20%214%16([P](c4ccccc4)(c4ccccc4)c4ccccc4)([S]1[Re]7%13%18%11%21([S]29)([S]%10%15)Br)[S]%14[Re]68%125%17%20([S]3%19)Br)(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: 12.4001 ± 0.0003 Å
• b: 16.1927 ± 0.0004 Å
• c: 19.1937 ± 0.0005 Å
• α: 90°
• β: 101.78 ± 0.001°
• γ: 90°
• Cell volume: 3772.76 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No