Information card for entry 4117029

Structure parameters

• Formula: C35 H45 N3 O4 Zn
• Calculated formula: C35 H45 N3 O4 Zn
• SMILES: [Zn]1234([N]5(CC[N]1(CC[N]2(CC5)C)C)Cc1c(O3)c(cc(OC)c1)C(C)(C)C)OC(=CC(=[O]4)c1ccccc1)c1ccccc1
• Title of publication: Phenoxyl Radical Complexes of Zinc(II)
• Authors of publication: Achim Sokolowski; Jochen Müller; Thomas Weyhermüller; Robert Schnepf; Peter Hildebrandt; Knut Hildenbrand; Eberhard Bothe; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 8889 - 8900
• a: 15.389 ± 0.003 Å
• b: 11.236 ± 0.002 Å
• c: 18.449 ± 0.003 Å
• α: 90°
• β: 100.7 ± 0.03°
• γ: 90°
• Cell volume: 3134.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1047
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.0826
• Goodness-of-fit parameter for all reflections: 0.989
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No