Information card for entry 4318322

Structure parameters

• Formula: C55 H95 B N P5 Re6 Se8
• Calculated formula: C55 H95 B N P5 Re6 Se8
• 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([Se]4%15)([Se]%16%19)([Se]%209)([Se]7%21)[P](CC)(CC)CC)([Se]%10%18)([Se]6%12)[P](CC)(CC)CC)([Se]%13%17)[P](CC)(CC)CC)([Se]5%11)C#N)[P](CC)(CC)CC)[P](CC)(CC)CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand Exchange on the Cubic [Re6Se8]2+ Core
• Authors of publication: Thomas G. Gray; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4211 - 4216
• a: 21.2879 ± 0.0008 Å
• b: 13.383 ± 0.0005 Å
• c: 26.6159 ± 0.001 Å
• α: 90°
• β: 111.383 ± 0.002°
• γ: 90°
• Cell volume: 7060.8 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections: 0.2548
• Weighted residual factors for significantly intense reflections: 0.2142
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No