Information card for entry 7707594

Structure parameters

• Formula: C80 H136 Br4 Cu8 N32
• Calculated formula: C80 H136 Br4 Cu8 N32
• Title of publication: Selective encapsulation of a chloride anion in a 1<i>H</i>-pyrazole Cu²⁺ metallocage.
• Authors of publication: Pitarch-Jarque, Javier; Jiménez, Hermas R; Kalenius, Elina; Blasco, Salvador; Lopera, Alberto; Clares, M. Paz; Rissanen, Kari; García-España, Enrique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 26
• Pages of publication: 9010 - 9015
• a: 14.34035 ± 0.00014 Å
• b: 18.7171 ± 0.0002 Å
• c: 19.8559 ± 0.0002 Å
• α: 90°
• β: 96.1863 ± 0.001°
• γ: 90°
• Cell volume: 5298.48 ± 0.09 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No