Information card for entry 1558082

Structure parameters

• Formula: C38 H50 Co N P2 S
• Calculated formula: C38 H50 Co N P2 S
• SMILES: [Co]12(Sc3ccccc3)([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)c1ccccc1
• Title of publication: Concerted aryl-sulfur reductive elimination from PNP pincer-supported Co(iii) and subsequent Co(i)/Co(iii) comproportionation.
• Authors of publication: Foley, Bryan J.; Palit, Chandra Mouli; Bhuvanesh, Nattamai; Zhou, Jia; Ozerov, Oleg V.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 6075 - 6084
• a: 14.5788 ± 0.0007 Å
• b: 14.6329 ± 0.0007 Å
• c: 16.7346 ± 0.0008 Å
• α: 90°
• β: 96.683 ± 0.003°
• γ: 90°
• Cell volume: 3545.7 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0673
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No