Information card for entry 4115453

Structure parameters

• Formula: C50 H66 B Mg N O6
• Calculated formula: C50 H66 B Mg N O6
• SMILES: [Mg]12345(Oc6c(cc(cc6C[N]65CC[O]1CC[O]2CC[O]3CC[O]4CC6)C(C)(C)C)C(C)(C)C)[OH]C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effects of Metal Ions on Physicochemical Properties and Redox Reactivity of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen Atom Abstraction by Phenoxyl Radical-Metal Complexes
• Authors of publication: Shinobu Itoh; Hideyuki Kumei; Shigenori Nagatomo; Teizo Kitagawa; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 2165 - 2175
• a: 13.2719 ± 0.0009 Å
• b: 15.321 ± 0.001 Å
• c: 12.3308 ± 0.0007 Å
• α: 108.05 ± 0.003°
• β: 94.392 ± 0.002°
• γ: 99.524 ± 0.002°
• Cell volume: 2329.1 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.489
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No