Information card for entry 4131094

Structure parameters

• Formula: C54 H66 Cl F12 N7 O2 S2
• Calculated formula: C54 H66 Cl F12 N7 O2 S2
• Title of publication: Mechanism-Guided Development of a Highly Active Bis-thiourea Catalyst for Anion-Abstraction Catalysis.
• Authors of publication: Kennedy, C. Rose; Lehnherr, Dan; Rajapaksa, Naomi S.; Ford, David D.; Park, Yongho; Jacobsen, Eric N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13525 - 13528
• a: 15.7617 ± 0.0003 Å
• b: 15.7617 ± 0.0003 Å
• c: 23.1201 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5743.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No