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Information card for entry 7118163
Preview
| Coordinates | 7118163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H14 N2 O4 |
|---|---|
| Calculated formula | C11 H14 N2 O4 |
| SMILES | O=C(NCCC)Nc1cc(O)c(cc1)C(=O)O |
| Title of publication | Gelation by supramolecular dimerization of mono(urea)s |
| Authors of publication | Abigail E. Hooper; Stuart R. Kennedy; Christopher D. Jones; Jonathan W. Steed |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 198 |
| a | 4.6214 ± 0.0008 Å |
| b | 8.2787 ± 0.0014 Å |
| c | 14.248 ± 0.002 Å |
| α | 92.962 ± 0.005° |
| β | 94.351 ± 0.005° |
| γ | 95.33 ± 0.005° |
| Cell volume | 540.25 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171603 (current) | 2015-12-18 | cif/ Adding structures of 7118162, 7118163, 7118164 via cif-deposit CGI script. |
7118163.cif |
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Users of the data should acknowledge the original authors of the
structural data.