Information card for entry 4084406

Structure parameters

• Formula: C38 H47 Cl N2 O2 Ru S
• Calculated formula: C38 H47 Cl N2 O2 Ru S
• SMILES: CC(C)c1cc(C(C)C)cc(C(C)C)c1S(=O)(=O)N1[Ru]234567(Cl)[NH]([C@@H]([C@H]1c1ccccc1)c1ccccc1)CCC[c]12[cH]3[cH]4[cH]5[cH]6[cH]71
• Title of publication: Synthesis and Catalytic Applications of an Extended Range of Tethered Ruthenium(II)/η6-Arene/Diamine Complexes
• Authors of publication: Hodgkinson, Roy; Jurčík, Václav; Zanotti-Gerosa, Antonio; Nedden, Hans Günter; Blackaby, Andrew; Clarkson, Guy J.; Wills, Martin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5517
• a: 11.8547 ± 0.0002 Å
• b: 12.0214 ± 0.0002 Å
• c: 25.0457 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569.26 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No