Information card for entry 4078454

Structure parameters

• Formula: C19 H24 Cl F3 O4 Ru S
• Calculated formula: C19 H24 Cl F3 O4 Ru S
• SMILES: [Ru]123456789([c]%10([cH]5[cH]4[cH]3[cH]2[c]1%10Cl)[C@@H](O)C)[c]1([c]9([c]8([c]7([c]61C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Enantiomerically Pure, Planar Chiral Cp*Ru Complexes: Synthesis, Molecular Structures, DFT and Coordination Properties
• Authors of publication: Dubarle-Offner, Julien; Axet, M. Rosa; Chamoreau, Lise Marie; Amouri, Hani; Cooksy, Andrew L.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4429
• a: 12.8382 ± 0.0016 Å
• b: 18.667 ± 0.002 Å
• c: 27.09 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6492.1 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No