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Information card for entry 7206322
Preview
| Coordinates | 7206322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 F4 I2 N O |
|---|---|
| Calculated formula | C18 H16 F4 I2 N O |
| SMILES | c1(c(c(c(c(c1I)F)F)F)F)I.C1(c2ccccc2C(C)(C)[N]1=O)(C)C |
| Title of publication | Vapour phase assembly of a halogen bonded complex of an isoindoline nitroxide and 1,2-diiodotetrafluorobenzene |
| Authors of publication | Davy, Karl J. P.; McMurtrie, John; Rintoul, Llew; Bernhardt, Paul V.; Micallef, Aaron S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 16 |
| Pages of publication | 5062 |
| a | 8.6551 ± 0.0002 Å |
| b | 12.9917 ± 0.0004 Å |
| c | 19.0093 ± 0.0004 Å |
| α | 109.596 ± 0.002° |
| β | 96.091 ± 0.002° |
| γ | 90.55 ± 0.002° |
| Cell volume | 1999.99 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180394 (current) | 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 7/20/63. |
7206322.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206322.cif |
| 70898 | 2013-01-11 | Adding SMILES for a number of checked compounds with oxygen "in brackets" |
7206322.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206322.cif |
| 23599 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206322 via cif-deposit CGI script. |
7206322.cif |
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Users of the data should acknowledge the original authors of the
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