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Information card for entry 1502747
Preview
Coordinates | 1502747.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H15 N3 O4 |
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Calculated formula | C15 H15 N3 O4 |
SMILES | n1c(cccc1NC(=O)/C=C/c1ccc(N(=O)=O)cc1)C.O |
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 | 7.0295 ± 0.0001 Å |
b | 8.7268 ± 0.0001 Å |
c | 12.5523 ± 0.0002 Å |
α | 73.754 ± 0.001° |
β | 81.99 ± 0.001° |
γ | 78.751 ± 0.001° |
Cell volume | 722.127 ± 0.018 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0447 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1206 |
Weighted residual factors for all reflections included in the refinement | 0.1221 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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