Information card for entry 1512386

Structure parameters

• Formula: C31 H33 Cl N2 O3 Ru S
• Calculated formula: C31 H33 Cl N2 O3 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)OC)c1ccccc1)c1ccccc1
• 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: 6.98498 ± 0.00008 Å
• b: 11.58675 ± 0.00014 Å
• c: 35.3323 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2859.56 ± 0.07 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: 0.0293
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No