Information card for entry 4080728

Structure parameters

• Formula: C27 H38 Cl F6 Ni O P3 Ru
• Calculated formula: C27 H38 Cl F6 Ni O2 P3 Ru
• SMILES: [Ni]12(Cl)[P](Oc3c2c(c[c]24[cH]5[Ru]6789%10%11%122([c]34[cH]6[cH]7[cH]58)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)O[P]1(C(C)C)C(C)C)(C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Coordination of 12-Electron Organometallic Fragments to the Arene Ring of Nonsymmetric Group 10 POCOP Pincer Complexes
• Authors of publication: Espinosa-Jalapa, Noel Ángel; Hernández-Ortega, Simón; Le Goff, Xavier-Fredéric; Morales-Morales, David; Djukic, Jean-Pierre; Le Lagadec, Ronan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2661
• a: 16.787 ± 0.001 Å
• b: 13.557 ± 0.001 Å
• c: 27.926 ± 0.001 Å
• α: 90°
• β: 90.041 ± 0.001°
• γ: 90°
• Cell volume: 6355.4 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No