Information card for entry 4517173

Structure parameters

• Formula: C33 H29 N2 O2 P Ru
• Calculated formula: C33 H29 N2 O2 P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(O1)C)([n]1c(c3c2cccc3)cccc1)[N]#CC
• Title of publication: Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
• Authors of publication: Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 435
• a: 16.2264 ± 0.0008 Å
• b: 9.3716 ± 0.0004 Å
• c: 17.7053 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2692.4 ± 0.2 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No