Information card for entry 4128889

Structure parameters

• Formula: C30 H100 Ca Cu6 N6 O55 S3
• Calculated formula: C30 H33 Ca Cu6 N6 O37.5 S3
• Title of publication: Multivariate Metal-Organic Frameworks for the Simultaneous Capture of Organic and Inorganic Contaminants from Water.
• Authors of publication: Mon, Marta; Bruno, Rosaria; Tiburcio, Estefania; Viciano-Chumillas, Marta; Kalinke, Lucas H. G.; Ferrando-Soria, Jesús; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13601 - 13609
• a: 17.7932 ± 0.0012 Å
• b: 17.7932 ± 0.0012 Å
• c: 12.7581 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3498 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No