Information card for entry 4026060

Structure parameters

• Formula: C22 H22 F12 N2 O2
• Calculated formula: C22 H22 F12 N2 O2
• SMILES: [NH2+]1CC[NH2+]CC1.C(F)(F)(F)C([O-])(C(F)(F)F)c1ccccc1.C(F)(F)(F)C([O-])(C(F)(F)F)c1ccccc1
• 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: 13.483 ± 0.002 Å
• b: 13.951 ± 0.003 Å
• c: 14.8923 ± 0.001 Å
• α: 62.113 ± 0.019°
• β: 73.42 ± 0.02°
• γ: 73.39 ± 0.02°
• Cell volume: 2334.3 ± 0.8 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No