Information card for entry 4115454

Structure parameters

• Formula: C102 H140 B2 N2 O15 Sr2
• Calculated formula: C102 H133 B2 N2 O15 Sr2
• SMILES: [Sr]123456(Oc7c(cc(cc7C[N]76CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)C(C)(C)C)C(C)(C)C)[OH2].[Sr]123456(Oc7c(cc(cc7C[N]76CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)C(C)(C)C)C(C)(C)C)([OH2])[OH2].c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.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: 19.3828 ± 0.0009 Å
• b: 17.9403 ± 0.0008 Å
• c: 30.596 ± 0.001 Å
• α: 90°
• β: 107.374 ± 0.0008°
• γ: 90°
• Cell volume: 10153.8 ± 0.7 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.482
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No