Information card for entry 4079058

Structure parameters

• Formula: C9 H24 B9 Rh
• Calculated formula: C9 H24 B9 Rh
• SMILES: [Rh]123456([C]789([C]%10%111([BH]1%127[BH]78%13[BH]829[BH]294[BH]43%10[BH]3%11%12[BH]%101%13[BH]782[BH]943%10)C)C)[C](=[CH]5C6)(C)C
• Title of publication: New Acyclic (π-Allyl)-closo-rhodacarboranes with an Agostic CH3···Rh Bonding Interaction That Operate as Unmodified Rhodium-Based Catalysts for Alkene Hydroformylation
• Authors of publication: Galkin, Konstantin I.; Lubimov, Sergey E.; Godovikov, Ivan A.; Dolgushin, Fedor M.; Smol’yakov, Alexander F.; Sergeeva, Elena A.; Davankov, Vadim A.; Chizhevsky, Igor T.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6080
• a: 12.5652 ± 0.0007 Å
• b: 8.0607 ± 0.0004 Å
• c: 16.2176 ± 0.0009 Å
• α: 90°
• β: 112.459 ± 0.001°
• γ: 90°
• Cell volume: 1518 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No