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Information card for entry 7200950
Preview
| Coordinates | 7200950.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2 |
|---|---|
| Formula | C12 H18 N2 O6 |
| Calculated formula | C12 H18 N2 O6 |
| SMILES | C(=O)(O)/C=C/C(=O)O.C1(=O)CCCN1.C1(=O)CCCN1 |
| 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 | 11.6287 ± 0.0003 Å |
| b | 5.1904 ± 0.0002 Å |
| c | 11.9417 ± 0.0003 Å |
| α | 90° |
| β | 108.971 ± 0.002° |
| γ | 90° |
| Cell volume | 681.62 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0717 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180340 (current) | 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. |
7200950.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200950.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200950.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200950.cif |
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Users of the data should acknowledge the original authors of the
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