Information card for entry 7055489

Structure parameters

• Formula: C120 H228 Cl12 Cu12 N48 O61
• Calculated formula: C120 H228 Cl12 Cu12 N48 O61
• 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: 28.221 ± 0.003 Å
• b: 24.265 ± 0.01 Å
• c: 12.8478 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8798 ± 4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2546
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.3457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No