Information card for entry 4110591

Structure parameters

• Common name: Compound 2b[CB11Me11H]2
• Formula: C133 H271 B22 Cl2 P6 Rh6
• Calculated formula: C133 H271 B22 Cl2 P6 Rh6
• SMILES: [RhH]12345([RhH]6789([Rh]%10%111([Rh]126([Rh]237%10([Rh]48%111([H]2)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([H]5)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([H]9)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[CH]1234[B]567(C)[B]891(C)[B]1%102(C)[B]2%113(C)[B]345(C)[B]45%11([B]%11%102([B]291([B]168(C)[B]734(C)[B]5%1121C)C)C)C.[CH]1234[B]567(C)[B]891(C)[B]1%102(C)[B]2%113(C)[B]345(C)[B]45%11([B]%11%102([B]291([B]168(C)[B]734(C)[B]5%1121C)C)C)C.C(Cl)Cl
• Title of publication: High Hydride Count Rhodium Octahedra, [Rh6(PR3)6H12][BArF4]2: Synthesis, Structures, and Reversible Hydrogen Uptake under Mild Conditions
• Authors of publication: Simon K. Brayshaw; Michael J. Ingleson; Jennifer C. Green; J. Scott McIndoe; Paul R. Raithby; Gabriele Kociok-Köhn; Andrew S. Weller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 6247 - 6263
• a: 17.672 ± 0.0002 Å
• b: 28.028 ± 0.0003 Å
• c: 31.078 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15393.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No