Information card for entry 4124462

Structure parameters

• Formula: C27 H20 F9 I2 N5 O6 S2
• Calculated formula: C27 H20 F9 I2 N5 O6 S2
• Title of publication: Cationic Multidentate Halogen-Bond Donors in Halide Abstraction Organocatalysis: Catalyst Optimization by Preorganization.
• Authors of publication: Jungbauer, Stefan H.; Huber, Stefan M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 12110 - 12120
• a: 13.9182 ± 0.0015 Å
• b: 12.7231 ± 0.001 Å
• c: 20.513 ± 0.002 Å
• α: 90°
• β: 93.713 ± 0.014°
• γ: 90°
• Cell volume: 3624.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No