Information card for entry 4109068

Structure parameters

• Common name: iPr-[H12]
• Formula: C54 H138 P6 Rh6
• Calculated formula: C54 H138 P6 Rh6
• SMILES: C(C)(C)[P](C(C)C)(C(C)C)[Rh]1234567[H][Rh]89%10%11%127([H][Rh]7%13%146%12([H][Rh]6%12%155%13([H][Rh]54%10%12([H]1)([H][Rh]%11%14%155([H]7)([H]8)([H]6)[P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[H]9)([H]2)[P](C(C)C)(C(C)C)C(C)C)([H]3)[P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C
• Title of publication: Sequential Reduction of High Hydride Count Octahedral Rhodium Clusters [Rh6(PR3)6H12][BArF4]2: Redox-Switchable Hydrogen Storage
• Authors of publication: Simon K. Brayshaw; Andrew Harrison; J. Scott McIndoe; Frank Marken; Paul R. Raithby; John E. Warren; Andrew S. Weller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1793 - 1804
• a: 13.4673 ± 0.0005 Å
• b: 13.4673 ± 0.0005 Å
• c: 33.922 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5328.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.846 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No