Information card for entry 4128887

Structure parameters

• Formula: C30 H102 Ba Cu6 N6 O56 S3
• Calculated formula: C30 H18 Ba Cu6 N6 O42 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: 17.9066 ± 0.00004 Å
• b: 17.9066 ± 0.00004 Å
• c: 13.218 ± 0.00006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3670.48 ± 0.02 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: 0.0821
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No