Information card for entry 4126885

Structure parameters

• Formula: C10.64 H10.56 N6 O5.64 Zn
• Calculated formula: C6 H4 N6 O4 Zn
• Title of publication: Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks.
• Authors of publication: Hobday, Claire L.; Bennett, Thomas D.; Fairen-Jimenez, David; Graham, Alexander J.; Morrison, Carole A.; Allan, David R.; Düren, Tina; Moggach, Stephen A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 17.24 ± 0.0003 Å
• b: 17.24 ± 0.0003 Å
• c: 17.24 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5124.03 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1438
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No