Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7200957
Preview
| Coordinates | 7200957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 9 |
|---|---|
| Formula | C7 H12 N2 O7 |
| Calculated formula | C7 H12 N2 O7 |
| SMILES | C(=O)([C@H]([C@@H](C(=O)O)O)O)O.C1(=O)NCCN1 |
| Title of publication | Co-crystallisation of organic α,ω-dicarboxylic acids with the cyclic amides 2-pyrrolidinone and 2-imidazolidinone |
| Authors of publication | Callear, Samantha K.; Hursthouse, Michael B.; Threlfall, Terence L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 1609 |
| a | 5.388 ± 0.0013 Å |
| b | 9.921 ± 0.003 Å |
| c | 18.265 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 976.3 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.6895 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7200957.cif |
| 180340 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/09. |
7200957.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200957.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200957.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200957.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.