Information card for entry 4338829

Structure parameters

• Chemical name: Dodeca-μ-oxido-hexa(3-methylpyridine)-octahedro-hexarenium(12 Re-Re)(1+) tetraphenylborate
• Formula: C60 H62 B N6 O12 Re6
• Calculated formula: C60 H62 B N6 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
• 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: 11.123 ± 0.003 Å
• b: 17.492 ± 0.005 Å
• c: 17.919 ± 0.005 Å
• α: 61.55 ± 0.03°
• β: 78.63 ± 0.03°
• γ: 88.77 ± 0.03°
• Cell volume: 2994.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No