Information card for entry 7055490

Structure parameters

• Formula: C40 H76 Cl4 Cu4 N16 O20
• Calculated formula: C40 H76 Cl4 Cu4 N16 O20
• Title of publication: A water molecule in the interior of a 1H-pyrazole Cu2+metallocage
• Authors of publication: Pitarch-Jarque, Javier; Belda, Raquel; Blasco, Salvador; Navarro, Pilar; Tejero, Roberto; Junquera-Hernández, José Miguel; Pérez-Mondéjar, Vicente; García-España, Enrique
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5670
• a: 12.0759 ± 0.0005 Å
• b: 14.4835 ± 0.0006 Å
• c: 18.6853 ± 0.0008 Å
• α: 88.419 ± 0.003°
• β: 80.246 ± 0.004°
• γ: 70.061 ± 0.004°
• Cell volume: 3026.2 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No