Information card for entry 4087908

Structure parameters

• Formula: C33 H44 Cl4 N P Ru
• Calculated formula: C33 H44 Cl4 N P Ru
• SMILES: [Ru]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([n]2cccc3ccc4cccc(C=1)c4c23)(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: 11.2034 ± 0.0003 Å
• b: 25.0424 ± 0.0007 Å
• c: 11.844 ± 0.0003 Å
• α: 90°
• β: 101.066 ± 0.001°
• γ: 90°
• Cell volume: 3261.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No