Information card for entry 7707595

Structure parameters

• Formula: C40 H60 Cl Cu5 I7 N16 O4
• Calculated formula: C40 H60 Cl Cu5 I7 N16 O4
• 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: 20.5739 ± 0.0009 Å
• b: 14.4716 ± 0.0005 Å
• c: 11.8083 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3515.8 ± 0.2 ų
• Cell temperature: 291 ± 0.2 K
• Ambient diffraction temperature: 291 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No