Information card for entry 4518944

Structure parameters

• Formula: C11 H21 F6 N O4 S2 Sn
• Calculated formula: C11 H21 F6 N O4 S2 Sn
• Title of publication: Transition Metal-Free Direct Hydrogenation of Esters via a Frustrated Lewis Pair
• Authors of publication: Sapsford, Joshua S.; Csókás, Dániel; Turnell-Ritson, Roland C.; Parkin, Liam A.; Crawford, Andrew D.; Pápai, Imre; Ashley, Andrew E.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 9143 - 9150
• a: 16.7483 ± 0.0004 Å
• b: 16.7483 ± 0.0004 Å
• c: 28.9201 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8112.2 ± 0.3 ų
• Cell temperature: 172.95 ± 0.1 K
• Ambient diffraction temperature: 172.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No