Information card for entry 4073790

Structure parameters

• Formula: C42 H37 Cl O3 P2 Ru
• Calculated formula: C42 H37 Cl O3 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)(C#[O])[CH2]=[CH]1C2C(=O)OC
• Title of publication: Ligand Effect on the Insertion Reactions of Allenes with MHCl(CO)(PPh3)3and MHCl(PPh3)3(M = Ru, Os)
• Authors of publication: Bai, Tao; Zhu, Jun; Xue, Peng; Sung, Herman Ho-Yung; Williams, Ian Duncan; Ma, Shengming; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5581
• a: 18.0573 ± 0.0014 Å
• b: 10.1691 ± 0.0008 Å
• c: 19.585 ± 0.0015 Å
• α: 90°
• β: 98.765 ± 0.002°
• γ: 90°
• Cell volume: 3554.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No