Information card for entry 1569260

Structure parameters

• Formula: C36 H46 Cl5 N O Ru
• Calculated formula: C36 H46 Cl5 N O Ru
• SMILES: [Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(c2c(CCC)cccc2CCC)C(C)(CC1(c1ccccc1)C)C.ClC(Cl)Cl
• Title of publication: Aza-Claisen rearrangement as a key step in synthesis of specialised anilines used in the production of efficient ethenolysis catalysts
• Authors of publication: Sytniczuk, Adrian; Struzik, Filip; Purohit, Vishal; Grela, Karol; Kajetanowicz, Anna
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3682 - 3688
• a: 10.7816 ± 0.0003 Å
• b: 16.045 ± 0.0005 Å
• c: 21.2485 ± 0.0007 Å
• α: 90°
• β: 100.265 ± 0.003°
• γ: 90°
• Cell volume: 3617 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No