Information card for entry 7114138

Structure parameters

• Chemical name: Chloro-tris[5-tertbutylpyrazole]zinc(II) chloride hemipentane solvate
• Formula: C23.5 H42 Cl2 N6 Zn
• Calculated formula: C23.5 H42 Cl2 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: 17.1001 ± 0.0003 Å
• b: 10.785 ± 0.0002 Å
• c: 17.9314 ± 0.0003 Å
• α: 90°
• β: 115.151 ± 0.0007°
• γ: 90°
• Cell volume: 2993.46 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No