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Information card for entry 2107493
Preview
| Coordinates | 2107493.cif |
|---|---|
| Structure factors | 2107493.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Phloroglucinol tris(2,4-dimethyl-6-hydroxy-pyrimidine) |
|---|---|
| Formula | C24 H30 N6 O6 |
| Calculated formula | C24 H30 N6 O6 |
| SMILES | Oc1cc(O)cc(O)c1.O=c1[nH]c(nc(c1)C)C.O=c1[nH]c(nc(c1)C)C.O=c1[nH]c(nc(c1)C)C |
| Title of publication | Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles |
| Authors of publication | Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 326 - 334 |
| a | 7.7212 ± 0.0002 Å |
| b | 12.4488 ± 0.0002 Å |
| c | 14.2673 ± 0.0003 Å |
| α | 112.608 ± 0.0011° |
| β | 95.561 ± 0.0009° |
| γ | 93.541 ± 0.0009° |
| Cell volume | 1252.69 ± 0.05 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0847 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.189 |
| Weighted residual factors for all reflections included in the refinement | 0.2222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183628 (current) | 2016-06-17 | cif/ Updating files of 2107492, 2107493, 2107494, 2107495, 2107496 Original log message: Adding full bibliography for 2107492--2107496.cif. |
2107493.cif 2107493.hkl |
| 182939 | 2016-05-14 | cif/ hkl/ Adding structures of 2107492, 2107493, 2107494, 2107495, 2107496 via cif-deposit CGI script. |
2107493.cif 2107493.hkl |
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Users of the data should acknowledge the original authors of the
structural data.