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Information card for entry 1514633
Preview
Coordinates | 1514633.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H14 F2 N4 O4 |
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Calculated formula | C15 H14 F2 N4 O4 |
SMILES | c12c(C(=O)N(C(=O)N1C)C)n(cn2)C.c1c(ccc(c1C(=O)O)F)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 | 11.36104 ± 0.00082 Å |
b | 9.11522 ± 0.00046 Å |
c | 15.8828 ± 0.0013 Å |
α | 90° |
β | 101.777 ± 0.0041° |
γ | 90° |
Cell volume | 1610.2 ± 0.2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
RFsqd | 0.021 |
Goodness-of-fit parameter for all reflections | 5.28 |
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 |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514633.cif |
110204 | 2014-04-18 | cif/ Adding structures of 1514629, 1514630, 1514631, 1514632, 1514633, 1514634, 1514635 via cif-deposit CGI script. |
1514633.cif |
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Users of the data should acknowledge the original authors of the
structural data.