Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510469
Preview
| Coordinates | 4510469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O5 |
|---|---|
| Calculated formula | C12 H13 N O5 |
| SMILES | O=C1C(=O)C([O-])=C1O.Oc1ccc(cc1)CC[NH3+] |
| Title of publication | Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives |
| Authors of publication | Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2578 |
| a | 6.019 ± 0.004 Å |
| b | 7.217 ± 0.003 Å |
| c | 26.878 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1167.6 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 2 21 21 |
| Hall space group symbol | P 2bc 2 |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510469.cif |
| 179651 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510469.cif |
| 115633 | 2014-06-05 | cif/ Updating files of 4510466, 4510467, 4510468, 4510469, 4510470, 4510471 Original log message: Adding full bibliography for 4510466--4510471.cif. |
4510469.cif |
| 110773 | 2014-04-20 | cif/ Adding structures of 4510469 via cif-deposit CGI script. |
4510469.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.