Information card for entry 1513107

Structure parameters

• Formula: C43 H52 Cl F6 N3 O2
• Calculated formula: C43 H52 Cl F6 N3 O2
• SMILES: FC(F)(F)c1cc(cc(NC2=C(NCc3c4c(cc5c3cccc5)cccc4)C(=O)C2=O)c1)C(F)(F)F.[Cl-].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.1149 ± 0.0016 Å
• b: 22.854 ± 0.003 Å
• c: 14.9779 ± 0.0018 Å
• α: 90°
• β: 113.998 ± 0.002°
• γ: 90°
• Cell volume: 4101.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1656
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No