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Information card for entry 7101605
Preview
| Coordinates | 7101605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Caffeine-D-tartaric acid 1/1 |
|---|---|
| Chemical name | Caffeine-D-tartaric acid 1/1 |
| Formula | C12 H16 N4 O8 |
| Calculated formula | C12 H16 N4 O8 |
| SMILES | O=C1N(c2ncn(c2C(=O)N1C)C)C.OC(=O)[C@@H](O)[C@H](O)C(=O)O |
| Title of publication | Exploring cocrystal-cocrystal reactivity via liquid-assisted grinding: assembling of racemic and dismantling of enantiomeric cocrystals |
| Authors of publication | W. Jones; Jonathan C. Burley; Laszlo Fabian; Tomislav Friscic; W. D. Sam Motherwell |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 48 |
| a | 5.8024 ± 0.0001 Å |
| b | 10.026 ± 0.0001 Å |
| c | 25.3674 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1475.74 ± 0.04 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 | 0.0289 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7101605.cif |
| 180118 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/16. |
7101605.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7101605.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7101605.cif |
| 91955 | 2013-12-31 | cod/ (saulius@koala.ibt.lt) Removing '_journal_page_first ?' data items from a bunch of COD CIFs so that the quastion mark does not appear in the COD SQL tables as a page number. |
7101605.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7101605.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7101605.cif |
| 271 | 2008-03-15 | Adding CIF files from the Chem-Comm-2006-20_48/ deposion. |
7101605.cif |
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Users of the data should acknowledge the original authors of the
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