Information card for entry 4321593

Structure parameters

• Formula: C72 H60 Cl12 P3 Re3
• Calculated formula: C72 H60 Cl12 P3 Re3
• SMILES: [Re]123([Re]4([Re]1([Cl]4)([Cl]3)(Cl)(Cl)Cl)([Cl]2)(Cl)(Cl)Cl)(Cl)(Cl)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural and Functional Characteristics of Rhenium Clusters Derived from Redox Chemistry of the Triangular [ReIII3(μ-Cl)3] Core Unit
• Authors of publication: Daniel Neuman; Patrina Paraskevopoulou; Nikos Psaroudakis; Konstantinos Mertis; Richard J. Staples; Pericles Stavropoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5530 - 5537
• a: 14.3815 ± 0.0005 Å
• b: 23.3874 ± 0.0007 Å
• c: 21.6404 ± 0.0006 Å
• α: 90°
• β: 98.017 ± 0.001°
• γ: 90°
• Cell volume: 7207.5 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No