Information card for entry 4338831

Structure parameters

• Chemical name: Dodeca-μ-oxido-hexa(3-methylpyridine)-octahedro-hexarenium(12 Re-Re)(1+) -acetonitrile (1/2) tetraphenylborate
• Formula: C64 H68 B N8 O12 Re6
• Calculated formula: C64 H68 B N8 O12 Re6
• SMILES: [Re]1234567([Re]89%10%11%12([Re]%13%14%151([Re]1%16%172([Re]238([Re]9%131(O%12)(O%15)(O%17)(O2)[n]1cc(ccc1)C)(O7)(O%11)(O%16)[n]1cc(ccc1)C)(O6)(O%14)[n]1cc(ccc1)C)(O5)(O%10)[n]1cc(ccc1)C)(O4)[n]1cc(ccc1)C)[n]1cc(ccc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: First oxido-bridged cubo-octahedral hexanuclear rhenium clusters.
• Authors of publication: Krawczyk, Marta S.; Krawczyk, Monika K.; Siczek, Miłosz; Lis, Tadeusz
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6578 - 6584
• a: 10.843 ± 0.003 Å
• b: 26.996 ± 0.007 Å
• c: 22.527 ± 0.006 Å
• α: 90°
• β: 90.66 ± 0.03°
• γ: 90°
• Cell volume: 6594 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0937
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No