Information card for entry 4065030

Structure parameters

• Common name: Compound X
• Formula: C72.5 H59 Cl O1.5 P3 Ru
• Calculated formula: C71 H56 Cl O P3 Ru
• SMILES: [Ru]1(Cl)([P](C#Cc2ccccc2)(c2ccccc2)c2ccccc2)([P](C#Cc2ccccc2)(c2ccccc2)c2ccccc2)([P](C#Cc2ccccc2)(c2ccccc2)c2ccccc2)[O]=C(C)C/C1=C\c1ccccc1
• Title of publication: Octahedral Alkynylphosphine Ruthenium(II) Complexes: Synthesis, Structure, and Electrochemistry
• Authors of publication: Berenguer, Jesús; Bernechea, María; Fernández, Julio; Gil, Belén; Lalinde, Elena; Moreno, M. Teresa; Ruiz, Santiago; Sánchez, Sergio
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4665
• a: 13.55 ± 0.0003 Å
• b: 18.1803 ± 0.0005 Å
• c: 27.7471 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6835.3 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0412
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No