Information card for entry 1502749

Structure parameters

• Formula: C24 H22 N2 O3
• Calculated formula: C24 H22 N2 O3
• SMILES: n1c(cccc1NC(=O)/C=C/c1ccccc1)C.O=C(O)/C=C/c1ccccc1
• Title of publication: trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.
• Authors of publication: Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 1
• Pages of publication: 321 - 329
• a: 13.345 ± 0.001 Å
• b: 14.802 ± 0.001 Å
• c: 10.621 ± 0.001 Å
• α: 90°
• β: 101.17 ± 0.01°
• γ: 90°
• Cell volume: 2058.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No