Information card for entry 1512387

Structure parameters

• Formula: C32 H35 Cl N2 O4 Ru S
• Calculated formula: C32 H35 Cl N2 O4 Ru S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1[Ru]234567(Cl)[NH]([C@@H]([C@H]1c1ccccc1)c1ccccc1)CCC[c]12[cH]3[c]4([cH]5[c]6([cH]71)OC)OC
• Title of publication: Direct Formation of Tethered Ru(II) Catalysts Using Arene Exchange.
• Authors of publication: Soni, Rina; Jolley, Katherine E.; Clarkson, Guy J.; Wills, Martin
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5110 - 5113
• a: 7.5837 ± 0.0001 Å
• b: 10.223 ± 0.0001 Å
• c: 38.6764 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2998.51 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No