Information card for entry 4350170

Structure parameters

• Chemical name: Tetrakis[5-tertbutylpyrazole]zinc(II) tetrakis[5-tertbutylpyrazole] diperchlorate (compound 3)
• Formula: C56 H96 Cl2 N16 O8 Zn
• Calculated formula: C56 H96 Cl1.99 N16 O7.96 Zn
• Title of publication: Homoleptic zinc(II) complexes with first and second coordination shells of 5-tert-butylpyrazole.
• Authors of publication: Renard, Sylvie L.; Sylvestre, Isabelle; Barrett, Simon A.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8711 - 8718
• a: 13.2821 ± 0.0001 Å
• b: 13.2855 ± 0.0002 Å
• c: 20.8585 ± 0.0003 Å
• α: 87.2741 ± 0.0004°
• β: 72.4221 ± 0.0005°
• γ: 89.6037 ± 0.0005°
• Cell volume: 3504.74 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No