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Information card for entry 7200243
Preview
| Coordinates | 7200243.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | [Adenine hydroxide] [3,5-dihydroxybenzoic acid hydrate] |
|---|---|
| Formula | C12 H15 N5 O6 |
| Calculated formula | C12 H15 N5 O6 |
| SMILES | O=C([O-])c1cc(O)cc(O)c1.[nH+]1cnc2[nH]cnc2c1N.O.O |
| Title of publication | Supramolecular structures of six adenine-carboxylic acid complexes |
| Authors of publication | Byres, Maureen; Cox, Philip J.; Kay, Graeme; Nixon, Elaine |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 135 |
| a | 11.6347 ± 0.0005 Å |
| b | 14.9993 ± 0.0008 Å |
| c | 7.9794 ± 0.0004 Å |
| α | 90° |
| β | 91.496 ± 0.003° |
| γ | 90° |
| Cell volume | 1392.03 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200243.cif |
| 202017 | 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. |
7200243.cif |
| 180333 | 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 7/20/02. |
7200243.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200243.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200243.cif |
| 31984 | 2012-01-04 | cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'. |
7200243.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200243.cif |
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Users of the data should acknowledge the original authors of the
structural data.