Information card for entry 7707596

Structure parameters

• Formula: C40 H74 Cl4 Cu4 N16 O3
• Calculated formula: C40 H74 Cl4 Cu4 N16 O3
• 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: 12.0598 ± 0.0007 Å
• b: 14.3764 ± 0.0008 Å
• c: 15.6936 ± 0.0006 Å
• α: 108.589 ± 0.004°
• β: 90.753 ± 0.004°
• γ: 99.531 ± 0.005°
• Cell volume: 2537 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.1311
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No