Information card for entry 7002515

Structure parameters

• Formula: C22 H42 B F6 N12 O P2 Rh S3
• Calculated formula: C22 H42 B F6 N12 O P2 Rh S3
• SMILES: [Rh]123([S]=c4n(nc(n4CC)C)[B]3(n3nc(n(c3=[S]1)CC)C)n1nc(n(c1=[S]2)CC)C)([P](N(C)C)(N(C)C)N(C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.254 ± 0.004 Å
• b: 13.158 ± 0.003 Å
• c: 13.214 ± 0.013 Å
• α: 113.91 ± 0.02°
• β: 90.917 ± 0.019°
• γ: 95.449 ± 0.016°
• Cell volume: 1777.5 ± 1.9 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: 0.0324
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No