Information card for entry 4321599

Structure parameters

• Formula: C52 H47 Cl10 N2 O P2 Re3
• Calculated formula: C52 H47 Cl10 N2 O P2 Re3
• SMILES: [Re]1234([Re]5([Re]1([Cl]5)([Cl]3)(Cl)(Cl)Cl)([Cl]2)(Cl)(Cl)[NH]=C(O4)C)(Cl)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 22.5845 ± 0.0003 Å
• b: 9.2498 ± 0.0001 Å
• c: 27.0072 ± 0.0002 Å
• α: 90°
• β: 103.79 ± 0.001°
• γ: 90°
• Cell volume: 5479.24 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No