Information card for entry 4321929

Structure parameters

• Common name: MetPCAZn(PFTP)2
• Chemical name: (6-Methoxy-2-pyridylcarbaldehyd)-zinc-bis(pentafluorothiophenolate)
• Formula: C19 H7 F10 N O2 S2 Zn
• Calculated formula: C19 H7 F10 N O2 S2 Zn
• SMILES: [Zn]1([n]2c(cccc2OC)C=[O]1)(Sc1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F
• 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: 8.746 ± 0.002 Å
• b: 8.777 ± 0.002 Å
• c: 13.782 ± 0.003 Å
• α: 100.22 ± 0.03°
• β: 92.17 ± 0.03°
• γ: 95.12 ± 0.03°
• Cell volume: 1035.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No