Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502540
Preview
| Coordinates | 4502540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H14 N2 O7 |
|---|---|
| Calculated formula | C13 H14 N2 O7 |
| SMILES | C(=O)(c1ccncc1)N.OC(=O)c1cc(O)c(O)c(O)c1.O |
| Title of publication | Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering? |
| Authors of publication | Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 2152 |
| a | 17.448 ± 0.001 Å |
| b | 3.7095 ± 0.0004 Å |
| c | 20.134 ± 0.004 Å |
| α | 90° |
| β | 96.567 ± 0.005° |
| γ | 90° |
| Cell volume | 1294.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0994 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502540.cif |
| 179556 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25. |
4502540.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502540.cif |
| 36464 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502540 via cif-deposit CGI script. |
4502540.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.