Information card for entry 4130570

Structure parameters

• Formula: C54 H64 Cl F14 N7 O2 S2
• Calculated formula: C54 H64 Cl F14 N7 O2 S2
• 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: 10.1941 ± 0.0008 Å
• b: 26.676 ± 0.002 Å
• c: 12.0718 ± 0.0009 Å
• α: 90°
• β: 113.107 ± 0.001°
• γ: 90°
• Cell volume: 3019.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No