Information card for entry 4332951

Structure parameters

• Formula: C41 H43 B Cl3 F4 N3 P2 Ru
• Calculated formula: C41 H43 B Cl3 F4 N3 P2 Ru
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)CC[P]1(c1ccccc1)c1ccccc1)[n]1c(cccc1)C[N]2(Cc1[n]3cccc1)CC.[B](F)(F)(F)[F-].ClCCl
• Title of publication: New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry
• Authors of publication: Mola, Joaquim; Rodríguez, Montserrat; Romero, Isabel; Llobet, Antoni; Parella, Teodor; Poater, Albert; Duran, Miquel; Solà, Miquel; Benet-Buchholz, Jordi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10520 - 10529
• a: 13.5744 ± 0.0002 Å
• b: 17.3626 ± 0.0003 Å
• c: 17.5228 ± 0.0003 Å
• α: 90°
• β: 94.112 ± 0.001°
• γ: 90°
• Cell volume: 4119.26 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No