Information card for entry 4130573

Structure parameters

• Formula: C75 H78 F21 N9 O3 S3
• Calculated formula: C75 H78 F21 N9 O3 S3
• Title of publication: On- and Off-Cycle Catalyst Cooperativity in Anion-Binding Catalysis.
• Authors of publication: Ford, David D.; Lehnherr, Dan; Kennedy, C. Rose; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7860 - 7863
• a: 22.6193 ± 0.0006 Å
• b: 12.2384 ± 0.0003 Å
• c: 29.5286 ± 0.0007 Å
• α: 90°
• β: 92.679 ± 0.002°
• γ: 90°
• Cell volume: 8165.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No