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Information card for entry 2020422
Preview
| Coordinates | 2020422.cif |
|---|---|
| Structure factors | 2020422.hkl |
| Original IUCr paper | HTML |
| Common name | Theophylline:Benzamid 1:1 |
|---|---|
| Chemical name | Theophylline‒Benzamide (1/1) |
| Formula | C14 H15 N5 O3 |
| Calculated formula | C14 H15 N5 O3 |
| SMILES | c1(C(=O)N)ccccc1.N1(C(=O)N(c2c(C1=O)[nH]cn2)C)C |
| Title of publication | The challenging case of the theophylline‒benzamide cocrystal |
| Authors of publication | Fischer, Franziska; Schmidt, Martin U.; Greiser, Sebastian; Emmerling, Franziska |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 217 - 224 |
| a | 10.281404 ± 0.000012 Å |
| b | 10.281404 ± 0.000012 Å |
| c | 26.15892 ± 0.00006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2765.19 ± 0.008 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 1.86 |
| Goodness-of-fit parameter for all reflections | 1.1781 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.0004 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020422.cif 2020422.hkl |
| 181467 | 2016-04-04 | cif/ Updating files of 2020422 Original log message: Adding full bibliography for 2020422.cif. |
2020422.cif 2020422.hkl |
| 176841 | 2016-02-24 | cif/ hkl/ Adding structures of 2020422 via cif-deposit CGI script. |
2020422.cif 2020422.hkl |
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Users of the data should acknowledge the original authors of the
structural data.