Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118162
Preview
| Coordinates | 7118162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 N2 O4 |
|---|---|
| Calculated formula | C12 H16 N2 O4 |
| SMILES | O=C(NCCCC)Nc1ccc(c(O)c1)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 | 5.1412 ± 0.0004 Å |
| b | 26.4969 ± 0.0019 Å |
| c | 9.2776 ± 0.0007 Å |
| α | 90° |
| β | 105.207 ± 0.002° |
| γ | 90° |
| Cell volume | 1219.59 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192220 (current) | 2017-02-17 | cif/7 Fixing Z values and formulae |
7118162.cif |
| 171603 | 2015-12-18 | cif/ Adding structures of 7118162, 7118163, 7118164 via cif-deposit CGI script. |
7118162.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.