Information card for entry 4074640

Structure parameters

• Formula: C36 H36 O4 Ru2
• Calculated formula: C36 H36 O4 Ru2
• SMILES: [Ru]1234567([Ru]89%10%11(C1=O)(C2=O)(C#[O])[c]1([cH]%11[cH]%10[c]9([cH]81)C(C)(C)C)[C@H]([C@@H]([c]13[cH]7[cH]6[c]5([cH]41)C(C)(C)C)c1ccccc1)c1ccccc1)C#[O].[Ru]1234567([Ru]89%10%11(C1=O)(C2=O)(C#[O])[c]1([cH]%11[cH]%10[c]9([cH]81)C(C)(C)C)[C@@H]([C@H]([c]13[cH]7[cH]6[c]5([cH]41)C(C)(C)C)c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage of a Bridging C‒C Bond and Coupling of the Two Cyclopentadienyl Rings to Fulvalene Diruthenium Complexes
• Authors of publication: Li, Bin; Wang, Baiquan; Xu, Shansheng; Zhou, Xiuzhong; Song, Haibin
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1158 - 1166
• a: 11.022 ± 0.004 Å
• b: 11.305 ± 0.004 Å
• c: 15.355 ± 0.005 Å
• α: 98.781 ± 0.006°
• β: 106.07 ± 0.005°
• γ: 112.801 ± 0.005°
• Cell volume: 1620.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No