Information card for entry 4026061

Structure parameters

• Formula: C18 H28 F12 N2 O2
• Calculated formula: C18 H28 F12 N2 O2
• SMILES: N12CCN(CC1)CC2.C(O)(C(F)(F)F)(C(F)(F)F)CCC.C(O)(C(F)(F)F)(C(F)(F)F)CCC
• 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: 8.7334 ± 0.0012 Å
• b: 18.096 ± 0.002 Å
• c: 14.6555 ± 0.0019 Å
• α: 90°
• β: 101.692 ± 0.003°
• γ: 90°
• Cell volume: 2268.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No