Information card for entry 4022399

Structure parameters

• Formula: C22 H21 F3 N2 O6
• Calculated formula: C22 H21 F3 N2 O6
• SMILES: [N+]1(c2ccccc2C(C)(C)C=1/C=C/c1c(O)ccc(c1)N(=O)=O)CCO.C(=O)([O-])C(F)(F)F
• Title of publication: Digital Processing with a Three-State Molecular Switch
• Authors of publication: Françisco M. Raymo; Silvia Giordani; Andrew J. P. White; David J. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4158 - 4169
• a: 8.7775 ± 0.0007 Å
• b: 11.4944 ± 0.0015 Å
• c: 11.6367 ± 0.0012 Å
• α: 77.587 ± 0.009°
• β: 71.224 ± 0.007°
• γ: 82.623 ± 0.009°
• Cell volume: 1083.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.1204
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No