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Information card for entry 2237474
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| Coordinates | 2237474.cif |
|---|---|
| Structure factors | 2237474.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C16 H16 F2 N6 O5 |
|---|---|
| Calculated formula | C16 H16 F2 N6 O5 |
| SMILES | c1(c(cc(cc1)F)F)C(O)(Cn1ncnc1)Cn1cncn1.O=C(O)CC(=O)O |
| Title of publication | Fluconazole‒malonic acid (1/1) |
| Authors of publication | Kastelic, Jože; Kikelj, Danijel; Leban, Ivan; Lah, Nina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o378 - o379 |
| a | 14.7196 ± 0.0002 Å |
| b | 8.4891 ± 0.0001 Å |
| c | 28.1096 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3512.47 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237474.cif 2237474.hkl |
| 181296 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237474.cif 2237474.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237474.cif 2237474.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237474.cif 2237474.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237474.cif 2237474.hkl |
| 78762 | 2013-04-02 | cif/ Adding structures of 2237474 via cif-deposit CGI script. |
2237474.cif |
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Users of the data should acknowledge the original authors of the
structural data.