Information card for entry 7042404

Structure parameters

• Formula: C30 H33 Cu N2 O18.5
• Calculated formula: C30 H33 Cu N2 O18.5
• Title of publication: Design, structural diversity and properties of novel zwitterionic metal‒organic frameworks
• Authors of publication: Aulakh, Darpandeep; Nicoletta, Anthony P.; Pyser, Joshua B.; Varghese, Juby R.; Wriedt, Mario
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.778 ± 0.0007 Å
• b: 12.1842 ± 0.0008 Å
• c: 13.5056 ± 0.0009 Å
• α: 95.876 ± 0.002°
• β: 98.626 ± 0.002°
• γ: 112.384 ± 0.002°
• Cell volume: 1744.7 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No