Information card for entry 4335346

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^) zinc(II)]
• Formula: C40 H50 N6 O6 S4 Zn2
• Calculated formula: C40 H50 N6 O6 S4 Zn2
• SMILES: c12c(cc(cc1SC)C(C)(C)C)C=[N]1N=C([N]3=CC(=C(O[Zn]413[O]2[Zn]123[N](=Cc5c(c(cc(c5)C(C)(C)C)SC)[O]42)N=C([N]1=CC(=C(O3)C)C(=O)C)SC)C)C(=O)C)SC
• 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: 9.4262 ± 0.0016 Å
• b: 13.876 ± 0.003 Å
• c: 15.947 ± 0.004 Å
• α: 90°
• β: 92.035 ± 0.007°
• γ: 90°
• Cell volume: 2084.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No