Information card for entry 7001101

Structure parameters

• Formula: C24 H43 Cl2 O5 P3 Ru
• Calculated formula: C24 H43 Cl2 O5 P3 Ru
• SMILES: [Ru]123([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Oc4c(cccc4[CH]1=[C]2(C3C(=O)OC)C(=O)OC)C.ClCCl
• Title of publication: Reaction of an oxaruthenacycle with DMAD. Stoichiometric transformations of 2,6-xylenol to allylic phenols and benzopyrans via sp3 C‒H bond cleavage reaction
• Authors of publication: Hirano, Masafumi; Izhab, Izirwan Bin; Kurata, Naoki; Koizumi, Kaori; Komine, Nobuyuki; Komiya, Sanshiro
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3270 - 3279
• a: 17.068 ± 0.003 Å
• b: 13.97 ± 0.003 Å
• c: 13.023 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3105.2 ± 1.1 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No