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Information card for entry 4129965
Preview
| Coordinates | 4129965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 N O3 |
|---|---|
| Calculated formula | C26 H21 N O3 |
| SMILES | O=C1N(c2ccc(cc2)C)C(=O)[C@H]2C3(c4ccccc4C(c4c3cccc4)[C@@H]12)CO.O=C1N(c2ccc(cc2)C)C(=O)[C@@H]2C3(c4ccccc4C(c4c3cccc4)[C@H]12)CO |
| Title of publication | Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous Catalysis in Water. |
| Authors of publication | Howlader, Prodip; Das, Paramita; Zangrando, Ennio; Mukherjee, Partha Sarathi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 5 |
| Pages of publication | 1668 - 1676 |
| a | 8.908 ± 0.003 Å |
| b | 9.384 ± 0.003 Å |
| c | 13.422 ± 0.005 Å |
| α | 108.421 ± 0.009° |
| β | 103.935 ± 0.009° |
| γ | 98.091 ± 0.01° |
| Cell volume | 1004.1 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.079 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129965.cif |
| 240577 | 2019-11-25 | cif/ Adding structures of 4129965 via cif-deposit CGI script. |
4129965.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.