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Information card for entry 4502095
Preview
| Coordinates | 4502095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H20 F2 N6 O5 |
|---|---|
| Calculated formula | C18 H20 F2 N6 O5 |
| SMILES | Fc1c(ccc(F)c1)C(O)(Cn1ncnc1)Cn1ncnc1.OC(=O)CCCC(=O)O |
| Title of publication | Fluconazole Cocrystals with Dicarboxylic Acids |
| Authors of publication | Kastelic, Jože; Hodnik, Žiga; Šket, Primož; Plavec, Janez; Lah, Nina; Leban, Ivan; Pajk, Matjaž; Planinšek, Odon; Kikelj, Danijel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 11 |
| Pages of publication | 4943 |
| a | 5.6897 ± 0.0002 Å |
| b | 10.659 ± 0.0003 Å |
| c | 17.0635 ± 0.0005 Å |
| α | 72.909 ± 0.002° |
| β | 84.453 ± 0.002° |
| γ | 80.863 ± 0.002° |
| Cell volume | 975.22 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502095.cif |
| 179551 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/20. |
4502095.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502095.cif |
| 36240 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502093, 4502094, 4502095 via cif-deposit CGI script. |
4502095.cif |
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Users of the data should acknowledge the original authors of the
structural data.