Information card for entry 4129574

Structure parameters

• Formula: C96 H56 Cl2 Fe4 Hf6 N8 O32
• Calculated formula: C96 H56 Cl2 Fe4 Hf6 N8 O32
• Title of publication: A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst.
• Authors of publication: Beyzavi, M. Hassan; Vermeulen, Nicolaas A.; Howarth, Ashlee J.; Tussupbayev, Samat; League, Aaron B.; Schweitzer, Neil M.; Gallagher, James R.; Platero-Prats, Ana E; Hafezi, Nema; Sarjeant, Amy A.; Miller, Jeffrey T.; Chapman, Karena W.; Stoddart, J. Fraser; Cramer, Christopher J.; Hupp, Joseph T.; Farha, Omar K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13624 - 13631
• a: 42.7645 ± 0.0013 Å
• b: 42.7645 ± 0.0013 Å
• c: 16.7556 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26537.3 ± 1.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 249.99 K
• Number of distinct elements: 7
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No