Information card for entry 1502732

Structure parameters

• Common name: 4-(diphenylamino)cinnamaldehyde
• Formula: C21 H17 N O
• Calculated formula: C21 H17 N O
• SMILES: O=C/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.
• Authors of publication: Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 45
• Pages of publication: 12028 - 12041
• a: 8.966 ± 0.001 Å
• b: 18.422 ± 0.002 Å
• c: 10.4846 ± 0.0016 Å
• α: 90°
• β: 116.327 ± 0.009°
• γ: 90°
• Cell volume: 1552.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No