Information card for entry 4022400

Structure parameters

• Formula: C24.5 H31 N2 O4.5
• Calculated formula: C20 H19.85 N2 O4
• SMILES: N1(c2ccccc2C(C)(C)C21Oc1ccc(cc1C=C2)N(=O)=O)CCO
• 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: 11.3788 ± 0.0004 Å
• b: 14.1391 ± 0.0006 Å
• c: 28.7671 ± 0.0014 Å
• α: 90°
• β: 93.657 ± 0.006°
• γ: 90°
• Cell volume: 4618.8 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1512
• Weighted residual factors for significantly intense reflections: 0.1384
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No