Information card for entry 4065027

Structure parameters

• Common name: s259
• Formula: C96 H76 Cl2 Fe4 P4 Ru
• Calculated formula: C96 H76 Cl2 Fe4 P4 Ru
• SMILES: C(#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]6[cH]8[cH]7[cH]12)[P](c1ccccc1)(c1ccccc1)[Ru]([P](C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)c1ccccc1)([P](C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)c1ccccc1)([P](C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)c1ccccc1)(Cl)Cl
• 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: 19.5247 ± 0.0008 Å
• b: 19.5247 ± 0.0008 Å
• c: 9.9352 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3787.4 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No