Information card for entry 7009849

Structure parameters

• Formula: C30 H50 F5 N4 O S2 Zn
• Calculated formula: C20 H21 F5 N4 O S2 Zn
• SMILES: [Zn]12(SC(C(n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(C)C)Sc1c(c(c(c(c1F)F)F)F)F.O
• Title of publication: Structure and physical properties of several pseudotetrahedral zinc complexes containing a new alkyl thiolate heteroscorpionate ligand
• Authors of publication: Hammes, Brian S.; Carrano, Carl J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3304
• a: 8.563 ± 0.002 Å
• b: 33.701 ± 0.005 Å
• c: 9.454 ± 0.003 Å
• α: 90°
• β: 93.58 ± 0.02°
• γ: 90°
• Cell volume: 2722.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections: 0.336
• Weighted residual factors for significantly intense reflections: 0.2177
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No