Information card for entry 4077314

Structure parameters

• Formula: C66 H53 Cl P4 Ru
• Calculated formula: C66 H53 Cl P4 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)C#Cc1ccc(cc1)C#Cc1ccccc1
• Title of publication: Organometallic Complexes for Nonlinear Optics. 22.1Quadratic and Cubic Hyperpolarizabilities oftrans-Bis(bidentate phosphine)ruthenium σ-Arylvinylidene and σ-Arylalkynyl Complexes
• Authors of publication: Hurst, Stephanie K.; Cifuentes, Marie P.; Morrall, Joseph P. L.; Lucas, Nigel T.; Whittall, Ian R.; Humphrey, Mark G.; Asselberghs, Inge; Persoons, André; Samoc, Marek; Luther-Davies, Barry; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 4664
• a: 21.173 ± 0.002 Å
• b: 11.348 ± 0.003 Å
• c: 24.742 ± 0.003 Å
• α: 90°
• β: 110.146 ± 0.007°
• γ: 90°
• Cell volume: 5581.1 ± 1.7 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 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: 0.1188
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections: 1.44
• Goodness-of-fit parameter for all reflections included in the refinement: 1.709
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No