Information card for entry 4335344

Structure parameters

• Chemical name: 9-(2'-Hydroxy-3'-methylthio-5'-tert-butylphenyl)-6-methylthio-3-acetyl- 5,7,8-triazanona-3,6,8-trien-2-one
• Formula: C20 H27 N3 O3 S2
• Calculated formula: C20 H27 N3 O3 S2
• SMILES: S(\C(=N/N=C/c1c(O)c(SC)cc(c1)C(C)(C)C)NC=C(C(=O)C)C(=O)C)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: 17.0432 ± 0.0017 Å
• b: 7.7185 ± 0.0007 Å
• c: 32.514 ± 0.003 Å
• α: 90°
• β: 99.084 ± 0.008°
• γ: 90°
• Cell volume: 4223.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No