Information card for entry 4321237

Structure parameters

• Formula: C31 H41 Cu F6 N4 O P
• Calculated formula: C31 H41 Cu F6 N4 O P
• SMILES: [Cu]123(Oc4c(cc(cc4C[N]1(CCc1[n]2cccc1)CCc1[n]3cccc1)C(C)(C)C)C(C)(C)C)[N]#CC.[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: 12.393 ± 0.003 Å
• b: 18.872 ± 0.005 Å
• c: 15.602 ± 0.003 Å
• α: 90°
• β: 111.92 ± 0.01°
• γ: 90°
• Cell volume: 3385.2 ± 1.4 ų
• Cell temperature: 288.2 K
• Number of distinct elements: 7
• 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: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.956
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No