Information card for entry 8102403

Structure parameters

• Formula: C26 H36 F4 N4 O
• Calculated formula: C26 H36 F4 N4 O
• SMILES: Fc1c(c(c([O-])c(c1C(F)(F)F)C#N)C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Crystal structure of tetrabutylammonium 2,3,6-tricyano-4-fluoro-5-(trifluoromethyl)phenolate, [(C4H9)4N][C10F4N3O]
• Authors of publication: Gerhard Laus; Johannes Schütz; Norbert Schuler; Volker Kahlenberg; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 1
• Pages of publication: 117
• a: 9.54198 ± 0.00014 Å
• b: 23.4025 ± 0.0003 Å
• c: 12.6144 ± 0.0002 Å
• α: 90°
• β: 106.306 ± 0.002°
• γ: 90°
• Cell volume: 2703.57 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No