Information card for entry 1558903

Structure parameters

• Chemical name: DUT-161
• Formula: C42 H22 Cu2 N2 O10
• Calculated formula: C42 H22 Cu2 N2 O10
• Title of publication: Engineering micromechanics of soft porous crystals for negative gas adsorption
• Authors of publication: Krause, Simon; Evans, Jack D.; Bon, Volodymyr; Senkovska, Irene; Ehrling, Sebastian; Iacomic, Paul; Többens, Daniel M; Llewellyn, Philip L.; Wallacher, Dirk; Weiss, Manfred S.; Zheng, Bin; Yot, Pascal G.; Maurin, Guillaume; Coudert, François-Xavier; Kaskel, Stefan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 49.76 ± 0.006 Å
• b: 49.76 ± 0.006 Å
• c: 49.76 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 123209 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.89499 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No