Information card for entry 4074836

Structure parameters

• Common name: Compound X
• Formula: C80 H60 Cl2 O4 P4 Ru
• Calculated formula: C80 H60 Cl2 O4 P4 Ru
• SMILES: C(#Cc1ccccc1)[P](c1ccccc1)(c1ccccc1)[Ru](Cl)([P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1)([P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1)([P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1)Cl.O.O.O.O
• 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: 25.493 ± 0.0008 Å
• b: 25.493 ± 0.0008 Å
• c: 12.085 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7854 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No