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Information card for entry 4502867
Preview
| Coordinates | 4502867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H12 F8 I4 N2 |
|---|---|
| Calculated formula | C18 H12 F8 I4 N2 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)I)I.c1(c(c(c(c(c1F)F)F)F)I)I.C1CN2CCN1CC2 |
| Title of publication | Exploitation of the Menshutkin Reaction for the Controlled Assembly of Halogen Bonded Architectures Incorporating 1,2-Diiodotetrafluorobenzene and 1,3,5-Triiodotrifluorobenzene |
| Authors of publication | Pfrunder, Michael C.; Micallef, Aaron S.; Rintoul, Llewellyn; Arnold, Dennis P.; Davy, Karl J. P.; McMurtrie, John |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 714 |
| a | 7.5384 ± 0.0004 Å |
| b | 12.7514 ± 0.0006 Å |
| c | 13.4479 ± 0.0005 Å |
| α | 92.749 ± 0.004° |
| β | 104.919 ± 0.004° |
| γ | 102.13 ± 0.004° |
| Cell volume | 1214.07 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections included in the refinement | 0.0548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502867.cif |
| 179559 | 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 4/50/28. |
4502867.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502867.cif |
| 37771 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502867 via cif-deposit CGI script. |
4502867.cif |
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Users of the data should acknowledge the original authors of the
structural data.