Information card for entry 4123292

Structure parameters

• Formula: C30 H24 F6 N2 O7 S
• Calculated formula: C30 H24 F6 N2 O7 S
• Title of publication: Turning on catalysis: incorporation of a hydrogen-bond-donating squaramide moiety into a zr metal-organic framework.
• Authors of publication: McGuirk, C. Michael; Katz, Michael J.; Stern, Charlotte L.; Sarjeant, Amy A.; Hupp, Joseph T.; Farha, Omar K.; Mirkin, Chad A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 919 - 925
• a: 10.668 ± 0.0004 Å
• b: 35.2141 ± 0.0014 Å
• c: 7.6499 ± 0.0003 Å
• α: 90°
• β: 94.455 ± 0.002°
• γ: 90°
• Cell volume: 2865.11 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No