Information card for entry 4124461

Structure parameters

• Formula: C29 H23 F9 I2 N6 O6 S2
• Calculated formula: C29 H23 F9.003 I2 N6 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: 12.053 ± 0.0016 Å
• b: 13.0094 ± 0.0015 Å
• c: 13.3989 ± 0.0016 Å
• α: 84.363 ± 0.014°
• β: 84.563 ± 0.015°
• γ: 66.768 ± 0.014°
• Cell volume: 1917.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No