Information card for entry 4063465

Structure parameters

• Formula: C33 H33 I P2 Ru
• Calculated formula: C33 H33 I P2 Ru
• SMILES: I[Ru]12345([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: 19.9397 ± 0.0014 Å
• b: 15.6337 ± 0.0011 Å
• c: 9.4492 ± 0.0006 Å
• α: 90°
• β: 100.283 ± 0.008°
• γ: 90°
• Cell volume: 2898.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0389
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No