Information card for entry 4303609

Structure parameters

• Formula: C41 H43 Cl4 N2 P Ru
• Calculated formula: C41 H43 Cl4 N2 P Ru
• SMILES: [Ru]1(Cl)(Cl)([P](c2ccccc2C=1)(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Predicting the Cis-Trans Dichloro Configuration of Group 15-16 Chelated Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study
• Authors of publication: Charles E. Diesendruck; Eyal Tzur; Amos Ben-Asuly; Israel Goldberg; Bernd F. Straub; N. Gabriel Lemcoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10819 - 10825
• a: 24.2412 ± 0.0012 Å
• b: 15.1628 ± 0.0009 Å
• c: 25.3001 ± 0.0011 Å
• α: 90°
• β: 111.882 ± 0.0016°
• γ: 90°
• Cell volume: 8629.4 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No