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Information card for entry 7207674
Preview
| Coordinates | 7207674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | MOnohydrate of caffeine-4HBA (1:1) |
|---|---|
| Chemical name | MOnohydrate of caffeine-4HBA (1:1) |
| Formula | C15 H18 N4 O6 |
| Calculated formula | C15 H18 N4 O6 |
| SMILES | Oc1ccc(cc1)C(=O)O.O=C1N(C(=O)N(c2ncn(c12)C)C)C.O |
| Title of publication | Co-crystals of caffeine and piracetam with 4-hydroxybenzoic acid: Unravelling the hidden hydrates of 1 : 1 co-crystals |
| Authors of publication | Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2381 |
| a | 7.2188 ± 0.0014 Å |
| b | 8.5282 ± 0.0017 Å |
| c | 13.827 ± 0.003 Å |
| α | 90.33 ± 0.03° |
| β | 101.29 ± 0.03° |
| γ | 107.57 ± 0.03° |
| Cell volume | 793.9 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180407 (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 7/20/76. |
7207674.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7207674.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207674.cif |
| 52063 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207674, 7207675 via cif-deposit CGI script. |
7207674.cif |
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