Information card for entry 4123497

Structure parameters

• Formula: C228 H114 O32 Zr6
• Calculated formula: C153.75 H99 O32 Zr6
• Title of publication: Ultrahigh Surface Area Zirconium MOFs and Insights into the Applicability of the BET Theory.
• Authors of publication: Wang, Timothy C.; Bury, Wojciech; Gómez-Gualdrón, Diego A; Vermeulen, Nicolaas A.; Mondloch, Joseph E.; Deria, Pravas; Zhang, Kainan; Moghadam, Peyman Z.; Sarjeant, Amy A.; Snurr, Randall Q.; Stoddart, J. Fraser; Hupp, Joseph T.; Farha, Omar K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 10
• Pages of publication: 3585 - 3591
• a: 27.9293 ± 0.0005 Å
• b: 27.9293 ± 0.0005 Å
• c: 27.9293 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21786.1 ± 0.7 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 K
• Number of distinct elements: 4
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.3332
• Weighted residual factors for all reflections included in the refinement: 0.3502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.653
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No