Information card for entry 7153136

Structure parameters

• Formula: C42 H62 F N3 O6
• Calculated formula: C42 H62 F N3 O6
• SMILES: [F-].O(c1cc2c(c(c(OC)cc2)/C=N/O)cc1)C.O(c1cc2c(c(/C=N/O)c(OC)cc2)cc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Efficient colorimetric and fluorescent detection of fluoride in DMSO-water mixtures with arylaldoximes.
• Authors of publication: Rosen, Christian B.; Hansen, Dennis J.; Gothelf, Kurt V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 45
• Pages of publication: 7916 - 7922
• a: 8.4365 ± 0.0004 Å
• b: 19.7096 ± 0.0017 Å
• c: 11.9702 ± 0.0005 Å
• α: 90°
• β: 91.556 ± 0.003°
• γ: 90°
• Cell volume: 1989.7 ± 0.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No