Information card for entry 7028693

Structure parameters

• Formula: C48 H43 Cl2 F3 N2 O3 P2 Ru S
• Calculated formula: C48 H43 Cl2 F3 N2 O3 P2 Ru S
• SMILES: [RuH3]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2c2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Dynamics of H-atom exchange in stable cis-dihydrogen/hydride complexes of ruthenium(ii) bearing phosphine and N-N bidentate ligands.
• Authors of publication: Bera, Barun; Patil, Yogesh P.; Nethaji, Munirathinam; Jagirdar, Balaji R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4726 - 4733
• a: 9.5167 ± 0.0005 Å
• b: 22.4523 ± 0.0012 Å
• c: 21.4491 ± 0.0012 Å
• α: 90°
• β: 96.349 ± 0.002°
• γ: 90°
• Cell volume: 4555 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 9
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No