Information card for entry 4321931

Structure parameters

• Common name: Bis-(N-methylimidazole-2-carbaldehyde)-zinc-bis-(pentafluorthiphenolate)
• Formula: C22 H12 F10 N4 O2 S2 Zn
• Calculated formula: C22 H12 F10 N4 O2 S2 Zn
• SMILES: [Zn](Sc1c(c(c(c(c1F)F)F)F)F)(Sc1c(c(c(c(c1F)F)F)F)F)([n]1c(n(cc1)C)C=O)[n]1c(n(cc1)C)C=O
• 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: 7.712 ± 0.002 Å
• b: 11.702 ± 0.002 Å
• c: 15.247 ± 0.003 Å
• α: 81.94 ± 0.03°
• β: 78.75 ± 0.03°
• γ: 73.5 ± 0.03°
• Cell volume: 1288.7 ± 0.5 ų
• Cell temperature: 293 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.106
• 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