Information card for entry 7012113

Structure parameters

• Chemical name: Chloro-tris[5-tertbutylpyrazole]zinc(II) trifluoromethanesulfonate hemitoluene solvate
• Formula: C25.5 H40 Cl F3 N6 O3 S Zn
• Calculated formula: C25.5 H40 Cl F3 N6 O3 S Zn
• Title of publication: Supramolecular anion binding by the [ZnCl(HpztBu)3]+ cation (HpztBu = 5-tert-butylpyrazole)
• Authors of publication: Renard, Sylvie L.; Kilner, Colin A.; Fisher, Julie; Halcrow, Malcolm A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 4206
• a: 10.2895 ± 0.0001 Å
• b: 10.8281 ± 0.0001 Å
• c: 29.3462 ± 0.0004 Å
• α: 90°
• β: 95.4541 ± 0.0005°
• γ: 90°
• Cell volume: 3254.83 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No