Information card for entry 4087909

Structure parameters

• Formula: C42 H49 Cl4 N3 Ru
• Calculated formula: C42 H49 Cl4 N3 Ru
• SMILES: [Ru]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(=Cc2cccc3ccc4c(c23)[n]1ccc4)(Cl)Cl.C(Cl)Cl
• Title of publication: Variation of the Sterical Properties of the N-Heterocyclic Carbene Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis Precatalysts/Initiators
• Authors of publication: Pump, Eva; Leitgeb, Anita; Kozłowska, Anna; Torvisco, Ana; Falivene, Laura; Cavallo, Luigi; Grela, Karol; Slugovc, Christian
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5383
• a: 10.5939 ± 0.0019 Å
• b: 28.939 ± 0.006 Å
• c: 12.949 ± 0.003 Å
• α: 90°
• β: 93.682 ± 0.009°
• γ: 90°
• Cell volume: 3961.7 ± 1.4 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: 0.0437
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No