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Information card for entry 2105789
Preview
| Coordinates | 2105789.cif |
|---|---|
| Structure factors | 2105789.hkl |
| Original paper (by DOI) | HTML |
| Common name | theobromine:anthranilic acid co-crystal |
|---|---|
| Formula | C14 H15 N5 O4 |
| Calculated formula | C14 H15 N5 O4 |
| SMILES | c1(C(=O)O)ccccc1N.c12n(cnc1N(C(=O)NC2=O)C)C |
| Title of publication | Polymorphs, hydrates and solvates of a co-crystal of caffeine with anthranilic acid |
| Authors of publication | Madusanka, Nadeesh; Eddleston, Mark D.; Arhangelskis, Mihails; Jones, William |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 72 - 80 |
| a | 6.5769 ± 0.001 Å |
| b | 21.905 ± 0.003 Å |
| c | 11.0496 ± 0.0016 Å |
| α | 90° |
| β | 112.912 ± 0.006° |
| γ | 90° |
| Cell volume | 1466.3 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor R(I) for significantly intense reflections | 0.023 |
| Goodness-of-fit parameter for all reflections | 3.722 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105789.cif 2105789.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105789.cif 2105789.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105789.cif 2105789.hkl |
| 107920 | 2014-03-23 | cif/ hkl/ Adding structures of 2105780, 2105781, 2105782, 2105783, 2105784, 2105785, 2105786, 2105787, 2105788, 2105789 via cif-deposit CGI script. |
2105789.cif 2105789.hkl |
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Users of the data should acknowledge the original authors of the
structural data.