Information card for entry 7002509

Structure parameters

• Formula: C46 H76 B2 N18 O Rh2 S6
• Calculated formula: C46 H76 B2 N18 O Rh2 S6
• SMILES: [Rh]1234([S]=C5N(N=C(N5CC)C)[BH](N5N=C(N(C5=[S]1)CC)C)N1N=C(N(C1=S)CC)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.O
• 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: 11.2629 ± 0.0008 Å
• b: 15.5576 ± 0.0011 Å
• c: 17.0557 ± 0.0012 Å
• α: 79.575 ± 0.001°
• β: 89.885 ± 0.001°
• γ: 89.542 ± 0.001°
• Cell volume: 2939.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No