Information card for entry 4071399

Structure parameters

• Formula: C32 H31 I P2 Ru
• Calculated formula: C32 H31 I P2 Ru
• SMILES: I[Ru]12345([P](c6ccccc6)(c6ccccc6)[C@@H](C[P]1(c1ccccc1)c1ccccc1)C)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Pyramidal Stability of Chiral-at-Metal Half-Sandwich 16-Electron Fragments [CpRu(P−P′)]
• Authors of publication: Brunner, Henri; Muschiol, Manfred; Tsuno, Takashi; Takahashi, Takemoto; Zabel, Manfred
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3514
• a: 8.4821 ± 0.0015 Å
• b: 15.0654 ± 0.0008 Å
• c: 11.0948 ± 0.0008 Å
• α: 90°
• β: 91.851 ± 0.009°
• γ: 90°
• Cell volume: 1417 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No