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Information card for entry 1514631
Preview
| Coordinates | 1514631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 F N4 O4 |
|---|---|
| Calculated formula | C15 H15 F N4 O4 |
| SMILES | c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1ccc(cc1C(=O)O)F |
| Title of publication | The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal |
| Authors of publication | Bučar, Dejan-Krešimir; Day, Graeme M.; Halasz, Ivan; Zhang, Geoff G. Z.; Sander, John R. G.; Reid, David G.; MacGillivray, Leonard R.; Duer, Melinda J.; Jones, William |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 4417 |
| a | 8.78113 ± 0.00087 Å |
| b | 10.06607 ± 0.00056 Å |
| c | 10.5609 ± 0.0014 Å |
| α | 105.871 ± 0.0058° |
| β | 72.7172 ± 0.0063° |
| γ | 71.1516 ± 0.0063° |
| Cell volume | 769.83 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| RFsqd | 0.021 |
| Goodness-of-fit parameter for all reflections | 7.53 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1514631.cif |
| 110204 | 2014-04-18 | cif/ Adding structures of 1514629, 1514630, 1514631, 1514632, 1514633, 1514634, 1514635 via cif-deposit CGI script. |
1514631.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.