Information card for entry 4063462

Structure parameters

• Formula: C31 H29 I P2 Ru
• Calculated formula: C31 H29 I P2 Ru
• SMILES: I[Ru]12345([P](C([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 15.9366 ± 0.0002 Å
• b: 11.0595 ± 0.0001 Å
• c: 17.0208 ± 0.0002 Å
• α: 90°
• β: 111.178 ± 0.001°
• γ: 90°
• Cell volume: 2797.32 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.024
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No