Information card for entry 4510739

Structure parameters

• Formula: C54 H81 Br N10 O15 Zn
• Calculated formula: C27 H18 Br N O6 Zn
• Title of publication: Tuning the Hydrophobicity of Zinc Dipyridyl Paddlewheel Metal‒Organic Frameworks for Selective Sorption
• Authors of publication: Weston, Mitchell H.; Delaquil, Amelia A.; Sarjeant, Amy A.; Farha, Omar K.; Hupp, Joseph T.; Nguyen, SonBinh T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2938
• a: 10.8826 ± 0.0016 Å
• b: 16.0836 ± 0.0019 Å
• c: 18.292 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3201.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 47
• Hermann-Mauguin space group symbol: P m m m
• Hall space group symbol: -P 2 2
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No