Information card for entry 4303608

Structure parameters

• Formula: C32 H41 Cl2 N3 Ru
• Calculated formula: C32 H41 Cl2 N3 Ru
• SMILES: [Ru]1(Cl)(Cl)([N](c2c(cccc2)C=1)(CC)CC)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
• 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: 39.258 ± 0.018 Å
• b: 11.887 ± 0.005 Å
• c: 14.358 ± 0.006 Å
• α: 90°
• β: 106.845 ± 0.009°
• γ: 90°
• Cell volume: 6413 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No