Information card for entry 7000080

Structure parameters

• Common name: 14A
• Formula: C37 H41 F6 O P3 Ru
• Calculated formula: C37 H41 F6 O P3 Ru
• SMILES: [Ru]12345([P@@]6([C@@H]7[C@H]([P]1(c1ccccc1)c1ccccc1)C[C@H]6C(=C7C)C)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-].[Ru]12345([P@]6([C@H]7[C@@H]([P]1(c1ccccc1)c1ccccc1)C[C@@H]6C(=C7C)C)c1ccccc1)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Phosphaallyl complexes of Ru(II) derived from dicyclohexylvinylphosphine (DCVP).
• Authors of publication: Duraczyńska, Dorota; Nelson, John H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 92 - 103
• a: 11.119 ± 0.002 Å
• b: 27.564 ± 0.005 Å
• c: 12.1072 ± 0.0019 Å
• α: 90°
• β: 94.171 ± 0.015°
• γ: 90°
• Cell volume: 3700.8 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1451
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No