Information card for entry 7028528

Structure parameters

• Formula: C48 H47 P3 Ru S
• Calculated formula: C48 H47 P3 Ru S
• SMILES: [Ru]12345([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(P(=S)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Ligand-based molecular recognition and dioxygen splitting: an endo epoxide ending.
• Authors of publication: Sues, Peter E.; Forbes, Matthew W.; Lough, Alan J.; Morris, Robert H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 4137 - 4145
• a: 10.6911 ± 0.0004 Å
• b: 12.0014 ± 0.0005 Å
• c: 19.0065 ± 0.0008 Å
• α: 73.029 ± 0.003°
• β: 88.592 ± 0.003°
• γ: 70.042 ± 0.003°
• Cell volume: 2184.75 ± 0.16 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No