Information card for entry 7002517

Structure parameters

• Formula: C36 H45 B Cl6 I N9 P Rh S3
• Calculated formula: C36 H45 B Cl6 I N9 P Rh S3
• SMILES: [Rh]123(I)([S]=c4n(nc(n4CC)C)[B]3(n3nc(n(c3=[S]1)CC)C)n1nc(n(c1=[S]2)CC)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.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: 10.4896 ± 0.0004 Å
• b: 20.7416 ± 0.0008 Å
• c: 21.9597 ± 0.0009 Å
• α: 90°
• β: 92.185 ± 0.001°
• γ: 90°
• Cell volume: 4774.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No