Information card for entry 4328964

Structure parameters

• Formula: C61 H63 B Cl2 F15 N2 P Ru
• Calculated formula: C61 H63 B Cl2 F15 N2 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P](C6CCCCC6)(C6CCCCC6)c6c(F)c(F)c([B](F)(c7c(F)c(F)c(F)c(F)c7F)c7c(F)c(F)c(F)c(F)c7F)c(F)c6F)[cH]6[cH]1[c]2([cH]3[cH]4[c]56C)C(C)C.[N+]1(=CN(CC1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Ni, Pd, Pt, and Ru Complexes of Phosphine-Borate Ligands
• Authors of publication: Stephanie L. Granville; Gregory C. Welch; Douglas W. Stephan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4711 - 4721
• a: 11.7251 ± 0.0009 Å
• b: 12.7188 ± 0.001 Å
• c: 20.8837 ± 0.0016 Å
• α: 106.73 ± 0.004°
• β: 102.73 ± 0.004°
• γ: 90.302 ± 0.004°
• Cell volume: 2901.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No