Information card for entry 7110665

Structure parameters

• Chemical name: 6-perfluorohexylsulfonyl-2napthol
• Formula: C16 H7 F13 O3 S
• Calculated formula: C16 H7 F13 O3 S
• SMILES: S(=O)(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc2ccc(O)cc2cc1
• Title of publication: Hydrogen bonding and cooperativity effects on the assembly of alkyl- and perfluoroalkyl-sulfonyl naphthols: F···F non-bonded interactions†
• Authors of publication: Kowalik, Janusz; VanDerveer, Donald; Clower, Caroline; Tolbert, Laren M.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 2007
• a: 33.2913 ± 0.001 Å
• b: 9.9469 ± 0.0002 Å
• c: 11.4174 ± 0.0003 Å
• α: 90°
• β: 99.187 ± 0.001°
• γ: 90°
• Cell volume: 3732.32 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No