Information card for entry 7002510

Structure parameters

• Formula: C33 H50 B2 N18 O3 Rh2 S6
• Calculated formula: C33 H50 B2 N18 O3 Rh2 S6
• SMILES: [BH]12N3C(N(C(=N3)C)CC)=[S][Rh]345(C(=O)[Rh]675(C3=O)(C4=O)[S]=C3N([BH](N4C(N(C(C)=N4)CC)=[S]6)N4C(N(C(C)=N4)CC)=[S]7)N=C(C)N3CC)([S]=C3N1N=C(C)N3CC)[S]=C1N2N=C(C)N1CC
• 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: 12.896 ± 0.0018 Å
• b: 12.896 ± 0.0018 Å
• c: 74.468 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10725 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No