Information card for entry 4087912

Structure parameters

• Formula: C31 H27 Cl2 N3 Ru
• Calculated formula: C31 H27 Cl2 N3 Ru
• SMILES: [Ru]1(Cl)(Cl)(=C2N(CCN2c2c(cccc2)C)c2c(cccc2)C)[n]2c3c4c(C=1)cccc4ccc3ccc2
• 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: 12.8239 ± 0.0004 Å
• b: 13.4359 ± 0.0004 Å
• c: 16.8249 ± 0.0005 Å
• α: 90°
• β: 110.819 ± 0.0012°
• γ: 90°
• Cell volume: 2709.66 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No