Information card for entry 4065028

Structure parameters

• Common name: Compound X
• Formula: C96 H70 P4 Ru
• Calculated formula: C96 H70 P4 Ru
• SMILES: C(#Cc1ccccc1)[Ru](C#Cc1ccccc1)([P](c1ccccc1)(C#Cc1ccccc1)c1ccccc1)([P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1)([P](C#Cc1ccccc1)(c1ccccc1)c1ccccc1)[P](C#Cc1ccccc1)(c1ccccc1)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: 12.818 ± 0.0002 Å
• b: 12.818 ± 0.0002 Å
• c: 22.846 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3753.62 ± 0.1 ų
• Cell temperature: 223 ± 1 K
• Ambient diffraction temperature: 223 ± 1 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No