Information card for entry 4335343

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^) nickel(II)] pentan-2,4-dione solvate
• Formula: C22.5 H29 N3 Ni O4 S2
• Calculated formula: C22.5 H29 N3 Ni 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: 7.6021 ± 0.0005 Å
• b: 33.502 ± 0.002 Å
• c: 20.6974 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5271.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No