Information card for entry 7114140

Structure parameters

• Chemical name: Iodo-tris[5-tertbutylpyrazole]zinc(II) iodide dichloromethane solvate
• Formula: C22 H38 Cl2 I2 N6 Zn
• Calculated formula: C21.99 H37.98 Cl1.98 I2 N6 Zn
• Title of publication: 3{5}-tert-Butylpyrazole is a ditopic receptor for zinc(ii) halidesElectronic supplementary information (ESI) available: tabulated and plotted NMR data for 1‒3 in the presence and absence of added NBun4X (X‒ = Cl‒, Br‒, I‒, BF4‒). See http://www.rsc.org/suppdata/cc/b2/b200551b/
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 704
• a: 10.4896 ± 0.0001 Å
• b: 19.2431 ± 0.0002 Å
• c: 30.6552 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6187.83 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No