Information card for entry 4026059

Structure parameters

• Formula: C16 H22 F12 N2 O2
• Calculated formula: C16 H22 F12 N2 O2
• SMILES: C1NCCNC1.FC(F)(C(C(F)(F)F)(CC=C)O)F.FC(F)(F)C(C(F)(F)F)(CC=C)O
• Title of publication: Influence of the Structure of Polyfluorinated Alcohols on Brønsted Acidity/Hydrogen-Bond Donor Ability and Consequences on the Promoter Effect
• Authors of publication: Daniela Vuluga; Julien Legros; Benoit Crousse; Alexandra M. Z. Slawin; Christian Laurence; Pierre Nicolet; Danièle Bonnet-Delpon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1126 - 1133
• a: 6.9943 ± 0.0009 Å
• b: 16.75 ± 0.002 Å
• c: 9.4455 ± 0.0013 Å
• α: 90°
• β: 111.055 ± 0.003°
• γ: 90°
• Cell volume: 1032.7 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No