Information card for entry 4335347

Structure parameters

• Chemical name: [(9-(2'-oxy-3'-phenylthio-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)]
• Formula: C25 H27 N3 Ni O3 S2
• Calculated formula: C25 H27 N3 Ni O3 S2
• SMILES: [Ni]123[N](C(=N[N]3=Cc3c(O1)c(Sc1ccccc1)cc(c3)C(C)(C)C)SC)=CC(=C(O2)C)C(=O)C
• 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: 19.402 ± 0.003 Å
• b: 17.236 ± 0.002 Å
• c: 7.4354 ± 0.0009 Å
• α: 90°
• β: 96.593 ± 0.009°
• γ: 90°
• Cell volume: 2470 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No