Information card for entry 4335345

Structure parameters

• Chemical name: [(9-(2'-oxy-3'-methylthio-5'-tert-butylphenyl)-6-methylthio-3-acetyl-5,7,8- triazanona-3,6,8-trienato(-)-2'-olato(-) kappaO,kappaO',kappaN^5^, kappaN^8^) copper(II)] pentan-2,4-dione solvate
• Formula: C22.5 H29 Cu N3 O4 S2
• Calculated formula: C22.5 H29 Cu N3 O4 S2
• Title of publication: Marked Stabilization of Redox States and Enhanced Catalytic Activity in Galactose Oxidase Models Based on Transition Metal S-Methylisothiosemicarbazonates with -SR Group in Ortho Position to the Phenolic Oxygen
• Authors of publication: Vladimir B. Arion; Sonja Platzer; Peter Rapta; Peter Machata; Martin Breza; Daniel Vegh; Lothar Dunsch; Joshua Telser; Sergiu Shova; Tatiana C.O. Mac Leod; Armando J.L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7524 - 7540
• a: 26.6516 ± 0.0018 Å
• b: 6.8783 ± 0.0004 Å
• c: 26.8644 ± 0.0019 Å
• α: 90°
• β: 98.23 ± 0.003°
• γ: 90°
• Cell volume: 4874 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No