Information card for entry 4074837

Structure parameters

• Common name: MBN363
• Formula: C75 H67 Cl2 O P3 Ru
• Calculated formula: C75 H67 Cl2 O P3 Ru
• SMILES: [Ru](Cl)(Cl)([P](C#Cc1ccc(cc1)C)(c1ccccc1)c1ccccc1)([P](C#Cc1ccc(cc1)C)(c1ccccc1)c1ccccc1)([P](C#Cc1ccc(cc1)C)(c1ccccc1)c1ccccc1)=C=Cc1ccccc1.C(C)OCC
• Title of publication: Six-Coordinate Alkynyldiphenylphosphine Ruthenium(II) Complexes: Synthesis, Structure, and Catalytic Activity as ROMP Initiators
• Authors of publication: Bernechea, María; Lugan, Noël; Gil, Belén; Lalinde, Elena; Lavigne, Guy
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 684
• a: 11.788 ± 0.0001 Å
• b: 23.197 ± 0.0003 Å
• c: 23.268 ± 0.0003 Å
• α: 90°
• β: 91.751 ± 0.001°
• γ: 90°
• Cell volume: 6359.58 ± 0.13 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0956
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No