Information card for entry 7024362

Structure parameters

• Formula: C31.5 H34 Cl2 N2 O2 Ru S
• Calculated formula: C31.5 H34 Cl2 N2 O2 Ru S
• SMILES: [Ru]1234567(Cl)N(S(=O)(=O)c8ccc(C)cc8)[C@@H]([C@H]([NH]1CCC[c]12[cH]3[cH]4[c]5([cH]6[cH]71)C)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Kinetic and structural studies on 'tethered' Ru(II) arene ketone reduction catalysts.
• Authors of publication: Cheung, Fung Kei Kathy; Clarke, Adam J.; Clarkson, Guy J.; Fox, David J.; Graham, Mark A.; Lin, Changxue; Crivillé, Adriana Lorente; Wills, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 1395 - 1402
• a: 13.2206 ± 0.0017 Å
• b: 17.179 ± 0.002 Å
• c: 25.789 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5857.1 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No