Information card for entry 4105917

Structure parameters

• Formula: C16.5 H10.5 Br0.5 N2 O3.5 Zn0.5
• Calculated formula: C12 H6 Br0.5 N0.5 O2 Zn0.5
• Title of publication: Kinetic Separation of Propene and Propane in Metal-Organic Frameworks: Controlling Diffusion Rates in Plate-Shaped Crystals via Tuning of Pore Apertures and Crystallite Aspect Ratios
• Authors of publication: Chang Yeon Lee; Youn-Sang Bae; Nak Cheon Jeong; Omar K. Farha; Amy A. Sarjeant; Charlotte L. Stern; Peter Nickias; Randall Q. Snurr; Joseph T. Hupp; SonBinh T. Nguyen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5228 - 5231
• a: 11.106 ± 0.002 Å
• b: 15.916 ± 0.002 Å
• c: 16.224 ± 0.003 Å
• α: 90°
• β: 101.594 ± 0.015°
• γ: 90°
• Cell volume: 2809.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 10
• Hermann-Mauguin space group symbol: P 1 2/m 1
• Hall space group symbol: -P 2y
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No