Information card for entry 4133876

Structure parameters

• Common name: ligand hexane-THF
• Formula: C19 H24 Cl2 N4 O4
• Calculated formula: C19 H24 Cl2 N4 O4
• SMILES: Clc1cc2NC(=O)C(NC(=O)C(C)(C)C(=O)NC(C)(C)C(=O)Nc2cc1Cl)(C)C
• 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: 21.4066 ± 0.0019 Å
• b: 43.288 ± 0.003 Å
• c: 10.1268 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9384 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0602
• 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