Information card for entry 7002511

Structure parameters

• Formula: C35 H60 B Cl2 N9 O P Rh S3
• Calculated formula: C35 H60 B Cl2 N9 O P Rh S3
• SMILES: [Rh]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([S]=C2N(N=C(N2CC)C)[BH](N2N=C(N(C2=[S]1)CC)C)N1N=C(N(C1=S)CC)C)C#[O].C(Cl)Cl
• Title of publication: A novel route to rhodaboratranes [Rh(CO)(PR3){B(taz)3}]+via the redox activation of scorpionate complexes [RhLL′Tt]
• Authors of publication: Blagg, Robin J.; Adams, Christopher J.; Charmant, Jonathan P. H.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Knight, James; Orpen, A. Guy; Ridgway, Benjamin M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8724 - 8736
• a: 11.53 ± 0.002 Å
• b: 13.237 ± 0.003 Å
• c: 14.645 ± 0.003 Å
• α: 87.27 ± 0.03°
• β: 86.12 ± 0.03°
• γ: 79.85 ± 0.03°
• Cell volume: 2193.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No