Information card for entry 7011657

Structure parameters

• Formula: C52 H41 Cl2 F3 O3 P2 Ru S
• Calculated formula: C52 H40 Cl2 F3 O3 P2 Ru S
• SMILES: [Ru]123456([P](c7c(c8c(cc7)cccc8)c7c8c(ccc7[P]1(c1ccccc1)c1ccccc1)cccc8)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Piano-stool inversion in arene complexes of Ru(ii): modelling the transition state
• Authors of publication: Geldbach, Tilmann J.; Pregosin, Paul S.; Albinati, Alberto
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 2419
• a: 11.2603 ± 0.0005 Å
• b: 30.4413 ± 0.0013 Å
• c: 13.37 ± 0.0006 Å
• α: 90 ± 0.002°
• β: 100.537 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 4505.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No