Information card for entry 7153137

Structure parameters

• Formula: C38 H54 F N3 O2
• Calculated formula: C38 H54 F N3 O2
• SMILES: [F-].O/N=C/c1c2c(cccc2)ccc1.O/N=C/c1c2ccccc2ccc1.[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: 17.2054 ± 0.0017 Å
• b: 8.3014 ± 0.0009 Å
• c: 23.741 ± 0.002 Å
• α: 90°
• β: 96.687 ± 0.004°
• γ: 90°
• Cell volume: 3367.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1256
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No