Information card for entry 4071402

Structure parameters

• Formula: C36 H33 I P2 Ru
• Calculated formula: C36 H33 I P2 Ru
• SMILES: I[Ru]12345([P](c6ccccc6)(c6ccccc6)[C@@H]6[C@H]7C=C[C@@H]([C@H]6[P]1(c1ccccc1)c1ccccc1)C7)[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: 12.5156 ± 0.0003 Å
• b: 15.5113 ± 0.0004 Å
• c: 15.8381 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3074.7 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No