Information card for entry 1513106

Structure parameters

• Formula: C27 H23 N3 O5 S
• Calculated formula: C27 H23 N3 O5 S
• SMILES: O=C1C(=C(Nc2ccc(N(=O)=O)cc2)C1=O)NCc1c2c(cc3c1cccc3)cccc2.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: 10.5208 ± 0.0014 Å
• b: 32.37 ± 0.004 Å
• c: 7.1715 ± 0.0008 Å
• α: 90°
• β: 109.702 ± 0.001°
• γ: 90°
• Cell volume: 2299.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0956
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No