Information card for entry 4085458

Structure parameters

• Formula: C32 H50 Cl6 P2 Ru Si
• Calculated formula: C32 H50 Cl6 P2 Ru Si
• SMILES: [Ru]12([P](c3c([Si]2(C)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)(Cl)(Cl)#CC=C(C)C.ClCCl.ClCCl
• Title of publication: Allenyl to Alkenylcarbyne Tautomerization at the Ru‒Si Bond of Ru(κP,P,Si) Pincer Complexes
• Authors of publication: Bernal, María J.; Martín, Marta; Sola, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 800
• a: 9.8915 ± 0.0007 Å
• b: 11.276 ± 0.0008 Å
• c: 18.3524 ± 0.0013 Å
• α: 84.372 ± 0.001°
• β: 84.239 ± 0.001°
• γ: 68.674 ± 0.001°
• Cell volume: 1893 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No