Information card for entry 1513104

Structure parameters

• Formula: C29 H22 F6 N2 O3 S
• Calculated formula: C29 H22 F6 N2 O3 S
• SMILES: O=C1C(=O)C(=C1Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCc1c2ccccc2cc2c1cccc2.CS(=O)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: 10.2357 ± 0.0006 Å
• b: 8.6902 ± 0.0005 Å
• c: 14.9501 ± 0.0009 Å
• α: 90°
• β: 97.803 ± 0.002°
• γ: 90°
• Cell volume: 1317.5 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.431
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No