Information card for entry 7002508

Structure parameters

• Formula: C18 H30 B N6 Rh S2
• Calculated formula: C18 H30 B N6 Rh S2
• SMILES: [Rh]1234([S]=c5n(nc(n5CC)C)[BH2]n5nc(n(c5=[S]1)CC)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 12.548 ± 0.002 Å
• b: 13.774 ± 0.002 Å
• c: 24.862 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4297.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No