Information card for entry 4068123

Structure parameters

• Formula: C35 H39 Cl2 N3 Ru
• Calculated formula: C35 H39 Cl2 N3 Ru
• SMILES: [Ru]1(Cl)(Cl)([NH](c2c(C=1)cccc2)Cc1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Thermal Switchability of N-Chelating Hoveyda-type Catalyst Containing a Secondary Amine Ligand
• Authors of publication: Żukowska, Karolina; Szadkowska, Anna; Pazio, Aleksandra E.; Woźniak, Krzysztof; Grela, Karol
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 462
• a: 14.6121 ± 0.0009 Å
• b: 10.5242 ± 0.0006 Å
• c: 20.7757 ± 0.0012 Å
• α: 90°
• β: 100.305 ± 0.005°
• γ: 90°
• Cell volume: 3143.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No