Information card for entry 4085457

Structure parameters

• Formula: C31 H48 Cl4 P2 Ru Si
• Calculated formula: C31 H48 Cl4 P2 Ru Si
• SMILES: [Ru]123(Cl)(Cl)[P](c4c([Si](C)(c5c([P]1(C(C)C)C(C)C)cccc5)[CH]2=[C]3=C(C)C)cccc4)(C(C)C)C(C)C.C(Cl)Cl
• 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: 13.6093 ± 0.001 Å
• b: 15.4875 ± 0.0011 Å
• c: 16.3073 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3437.2 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No