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Information card for entry 7202684
Preview
| Coordinates | 7202684.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,3,4,5,6-pentafluorophenol 2,3,4,5,6-pentafluoroaniline 2:1 adduct |
|---|---|
| Formula | C18 H4 F15 N O2 |
| Calculated formula | C18 H4 F15 N O2 |
| SMILES | Oc1c(F)c(F)c(F)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F.Nc1c(F)c(F)c(F)c(F)c1F |
| Title of publication | On the polymorphs of pentafluorophenol and its 2?:?1 co-crystal with pentafluoroaniline |
| Authors of publication | Gdaniec, Maria |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | 286 |
| a | 21.1635 ± 0.0016 Å |
| b | 5.6554 ± 0.0004 Å |
| c | 16.5577 ± 0.0013 Å |
| α | 90° |
| β | 114.797 ± 0.007° |
| γ | 90° |
| Cell volume | 1799 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0608 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7202684.cif |
| 180357 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/26. |
7202684.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202684.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202684.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202684.cif |
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