Information card for entry 4063467

Structure parameters

• Formula: C66 H66 Cl2 P4 Ru2
• Calculated formula: C33 H33 Cl P2 Ru
• SMILES: [Ru]12345(Cl)([P]([C@H](CC[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Pyramidal Stability of 16-Electron Half-Sandwich Intermediates [CpRu(P−P)]+ with P−P Ligands Forming Four- to Six-Membered Chelate Rings
• Authors of publication: Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 2
• Pages of publication: 428
• a: 9.4176 ± 0.0002 Å
• b: 15.3229 ± 0.0003 Å
• c: 19.8384 ± 0.0004 Å
• α: 90°
• β: 99.227 ± 0.002°
• γ: 90°
• Cell volume: 2825.74 ± 0.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No