Information card for entry 7025424

Structure parameters

• Formula: C31 H32 B Cl2 F6 N6 P2 Rh S3
• Calculated formula: C31 H32 B Cl2 F6 N6 P2 Rh S3
• SMILES: [Rh]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S]=c4n([B]3(n3c(=[S]1)n(cc3)C)n1c(=[S]2)n(cc1)C)ccn4C.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Fluxional rhodium scorpionate complexes of the hydrotris(methimazolyl)borate (Tm) ligand and their static boratrane derivatives.
• Authors of publication: López-Gómez, María J; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Orpen, A. Guy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5221 - 5230
• a: 13.755 ± 0.0007 Å
• b: 27.5304 ± 0.0013 Å
• c: 9.7544 ± 0.0005 Å
• α: 90°
• β: 93.643 ± 0.003°
• γ: 90°
• Cell volume: 3686.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1332
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No