Information card for entry 4321930

Structure parameters

• Common name: (2-Dimethylaminobenzaldehyde)-zinc-bis(pentafluorothiophenolate)
• Formula: C21 H11 F10 N O S2 Zn
• Calculated formula: C21 H11 F10 N O S2 Zn
• SMILES: [Zn]1(Sc2c(c(c(c(c2F)F)F)F)F)(Sc2c(c(c(c(c2F)F)F)F)F)[N](c2c(cccc2)C=[O]1)(C)C
• Title of publication: Alcohol and Aldehyde Adducts of Zinc Thiolates: Structural Modeling of Alcoholdehydrogenase
• Authors of publication: Bodo Müller; Astrid Schneider; Markus Tesmer; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1900 - 1907
• a: 11.064 ± 0.004 Å
• b: 7.51 ± 0.002 Å
• c: 13.779 ± 0.003 Å
• α: 90 ± 0.02°
• β: 90.6 ± 0.02°
• γ: 90 ± 0.03°
• Cell volume: 1144.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2373
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No