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Information card for entry 4500521
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| Coordinates | 4500521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (caf)2.(Hfad) |
|---|---|
| Chemical name | caffeine:octafluoroadipic acid 2/1 |
| Formula | C22 H22 F8 N8 O8 |
| Calculated formula | C22 H22 F8 N8 O8 |
| SMILES | c1nc2N(C)C(=O)N(C(=O)c2n1C)C.C(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(C(=O)O)(F)F.c1nc2c(C(=O)N(C(=O)N2C)C)n1C |
| Title of publication | Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers |
| Authors of publication | Friščić, Tomislav; Reid, David G.; Day, Graeme M.; Duer, Melinda J.; Jones, William |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 972 |
| a | 9.8232 ± 0.0002 Å |
| b | 13.2644 ± 0.0003 Å |
| c | 11.2546 ± 0.0003 Å |
| α | 90° |
| β | 112.692 ± 0.001° |
| γ | 90° |
| Cell volume | 1352.95 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179536 (current) | 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 4/50/05. |
4500521.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500521.cif |
| 34531 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500520, 4500521, 4500522 via cif-deposit CGI script. |
4500521.cif |
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