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Information card for entry 7118164
Preview
| Coordinates | 7118164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 N2 O4 |
|---|---|
| Calculated formula | C12 H16 N2 O4 |
| SMILES | O=C(NCCCC)Nc1cc(c(O)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 | 4.529 ± 0.0011 Å |
| b | 9.009 ± 0.003 Å |
| c | 15.234 ± 0.004 Å |
| α | 101.869 ± 0.009° |
| β | 93.598 ± 0.009° |
| γ | 101.742 ± 0.009° |
| Cell volume | 592 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 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 | 0.1119 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1547 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
7118164.cif |
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Users of the data should acknowledge the original authors of the
structural data.