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Information card for entry 2018229
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| Coordinates | 2018229.cif |
|---|---|
| Structure factors | 2018229.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3,4,5,6-pentafluorophenol‒phenazine (2/1) |
|---|---|
| Formula | C24 H10 F10 N2 O2 |
| Calculated formula | C24 H10 F10 N2 O2 |
| SMILES | c1ccc2c(c1)nc1c(n2)cccc1.Fc1c(O)c(F)c(c(c1F)F)F.Fc1c(O)c(F)c(c(c1F)F)F |
| Title of publication | 5:1 and 2:1 cocrystals of 2,3,4,5,6-pentafluorophenol with phenazine |
| Authors of publication | Czapik, Agnieszka; Gdaniec, Maria |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o341 - o345 |
| a | 4.9045 ± 0.0003 Å |
| b | 17.1342 ± 0.001 Å |
| c | 12.6397 ± 0.0006 Å |
| α | 90° |
| β | 90.931 ± 0.005° |
| γ | 90° |
| Cell volume | 1062.03 ± 0.1 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018229.cif 2018229.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018229.cif 2018229.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018229.cif 2018229.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018229.cif 2018229.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018229.cif 2018229.hkl |
| 27836 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018229, 2018230 via cif-deposit CGI script. |
2018229.cif |
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Users of the data should acknowledge the original authors of the
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