Information card for entry 4321928

Structure parameters

• Common name: (6-Methyl-pyridine-2-carbaldehyde)zinc-bis(pentafluorothiophenolate)
• Formula: C19 H7 F10 N O S2 Zn
• Calculated formula: C19 H7 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]2c(cccc2C)C=[O]1
• 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: 12.763 ± 0.008 Å
• b: 14.058 ± 0.007 Å
• c: 11.602 ± 0.008 Å
• α: 90 ± 0.05°
• β: 90 ± 0.05°
• γ: 90 ± 0.04°
• Cell volume: 2082 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No