Information card for entry 4507948

Structure parameters

• Formula: C61 H33 Br2 N2 O14 Zn2
• Calculated formula: C61.12 H33.36 Br2 N2 O14 Zn2
• Title of publication: Design, Synthesis, Characterization, and Catalytic Properties of a Large-Pore Metal-Organic Framework Possessing Single-Site Vanadyl(monocatecholate) Moieties
• Authors of publication: Nguyen, Huong Giang T.; Weston, Mitchell H.; Sarjeant, Amy A.; Gardner, Daniel M.; An, Zhi; Carmieli, Raanan; Wasielewski, Michael R.; Farha, Omar K.; Hupp, Joseph T.; Nguyen, SonBinh T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3528
• a: 10.9619 ± 0.0011 Å
• b: 16.0098 ± 0.0014 Å
• c: 23.383 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4103.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1584
• Residual factor for significantly intense reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.3308
• Weighted residual factors for all reflections included in the refinement: 0.3582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No