Information card for entry 4133875

Structure parameters

• Formula: C47 H48 Cl2 Co N4 O5 P
• Calculated formula: C47 H48 Cl2 Co N4 O5 P
• SMILES: [Co]123N4c5c(N1C(=O)C(N2C(=O)C(C)(C)C(=O)N3C(C)(C)C4=O)(C)C)cc(Cl)c(Cl)c5.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Ligand Redox Non-Innocence in [Co^III(TAML)]^0/‒ Complexes Affects Nitrene Formation.
• Authors of publication: van Leest, Nicolaas P.; Tepaske, Martijn A.; Oudsen, Jean-Pierre H; Venderbosch, Bas; Rietdijk, Niels R.; Siegler, Maxime A.; Tromp, Moniek; van der Vlugt, Jarl Ivar; de Bruin, Bas
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 14.6681 ± 0.0009 Å
• b: 15.558 ± 0.001 Å
• c: 19.0036 ± 0.0012 Å
• α: 90°
• β: 99.766 ± 0.002°
• γ: 90°
• Cell volume: 4273.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No