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Information card for entry 7103034
Preview
| Coordinates | 7103034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | theophylline - DL-malic acid 1/1 |
|---|---|
| Chemical name | theophylline - DL-malic acid 1/1 |
| Formula | C11 H14 N4 O7 |
| Calculated formula | C11 H14 N4 O7 |
| Title of publication | Exploring the relationship between cocrystal stability and symmetry: is Wallach's rule applicable to multi-component solids? |
| Authors of publication | Friscić, Tomislav; Fábián, László; Burley, Jonathan C; Reid, David G; Duer, Melinda J; Jones, William |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2008 |
| Journal issue | 14 |
| Pages of publication | 1644 - 1646 |
| a | 14.9572 ± 0.0008 Å |
| b | 6.07159 ± 0.00026 Å |
| c | 15.5163 ± 0.0006 Å |
| α | 90° |
| β | 106.43 ± 0.0017° |
| γ | 90° |
| Cell volume | 1351.56 ± 0.14 Å3 |
| Cell temperature | 293 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 |
| Goodness-of-fit parameter for all reflections | 2.98 |
| Method of determination | powder diffraction |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7103034.cif |
| 180132 | 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 7/10/30. |
7103034.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7103034.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7103034.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7103034.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. |
7103034.cif |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
7103034.cif |
| 686 | 2009-04-27 | Depositing 857 CIFs from Chem-Comm-2008. |
7103034.cif |
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Users of the data should acknowledge the original authors of the
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