Information card for entry 4321236

Structure parameters

• Formula: C52 H64 F12 N6 O2 P2 S2 Zn2
• Calculated formula: C52 H64 F12 N6 O2 P2 S2 Zn2
• SMILES: [Zn]1234[O]([Zn]567[O]1c1c(SC)cc(cc1C[N]5(CCc1[n]6cccc1)CCc1[n]7cccc1)C(C)(C)C)c1c(SC)cc(cc1C[N]2(CCc1[n]3cccc1)CCc1[n]4cccc1)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Model Complexes for the Active Form of Galactose Oxidase. Physicochemical Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
• Authors of publication: Shinobu Itoh; Masayasu Taki; Hideyuki Kumei; Shigehisa Takayama; Shigenori Nagatomo; Teizo Kitagawa; Norio Sakurada; Ryuichi Arakawa; Shunichi Fukuzumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3708 - 3711
• a: 12.642 ± 0.009 Å
• b: 19.22 ± 0.01 Å
• c: 24.47 ± 0.01 Å
• α: 90°
• β: 102.74 ± 0.05°
• γ: 90°
• Cell volume: 5799 ± 6 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 8
• 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: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No