Information card for entry 1513108

Structure parameters

• Formula: C41 H54 Cl N3 O2
• Calculated formula: C41 H54 Cl N3 O2
• SMILES: O=C1C(=C(Nc2ccccc2)C1=O)NCc1c2ccccc2cc2c1cccc2.[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: 8.677 ± 0.003 Å
• b: 21.099 ± 0.01 Å
• c: 22.462 ± 0.01 Å
• α: 64.761 ± 0.007°
• β: 82.738 ± 0.011°
• γ: 79.399 ± 0.009°
• Cell volume: 3651 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.555
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No