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Information card for entry 7200212
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| Coordinates | 7200212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cocrystal pentafluorophenol * pentafluoroaniline 6:3 |
|---|---|
| Chemical name | cocrystal pentafluorophenol * pentafluoroaniline 6:3 |
| Formula | C18 H4 F15 N O2 |
| Calculated formula | C18 H4 F15 N O2 |
| SMILES | Oc1c(F)c(F)c(F)c(F)c1F.Fc1c(F)c(F)c(N)c(F)c1F.Oc1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Additive induced polymorphism. The pentafluorophenol‒pentafluoroaniline system |
| Authors of publication | Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 229 - 231 |
| a | 21.179 ± 0.0005 Å |
| b | 17.0734 ± 0.0004 Å |
| c | 16.6258 ± 0.0004 Å |
| α | 90° |
| β | 114.634 ± 0.001° |
| γ | 90° |
| Cell volume | 5464.7 ± 0.2 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| 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 |
|---|---|---|---|
| 218383 (current) | 2019-09-17 | cif/7/20/02/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entry 7200212. |
7200212.cif |
| 180333 | 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 7/20/02. |
7200212.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200212.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200212.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200212.cif |
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