Information card for entry 1513105

Structure parameters

• Formula: C28 H23 F3 N2 O3 S
• Calculated formula: C28 H23 F3 N2 O3 S
• SMILES: FC(F)(F)c1ccc(NC2=C(NCc3c4ccccc4cc4c3cccc4)C(=O)C2=O)cc1.S(=O)(C)C
• Title of publication: Colorimetric and Luminescent Sensors for Chloride: Hydrogen Bonding vs Deprotonation
• Authors of publication: Elmes, Robert B. P.; Turner, Peter; Jolliffe, Katrina A.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5638
• a: 26.7471 ± 0.0005 Å
• b: 4.739 ± 0.0001 Å
• c: 19.892 ± 0.0004 Å
• α: 90°
• β: 105.737 ± 0.002°
• γ: 90°
• Cell volume: 2426.89 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No