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Information card for entry 4502870
Preview
| Coordinates | 4502870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H43 Cl9 F6 I6 N6 |
|---|---|
| Calculated formula | C34 H43 Cl9 F6 I6 N6 |
| SMILES | c1(c(c(c(c(c1F)I)F)I)F)I.c1(c(c(c(c(c1F)I)F)I)F)I.C([N+]12CCN(CC1)CC2)Cl.C([N+]12CCN(CC1)CC2)Cl.C([N+]12CCN(CC1)CC2)Cl.C(Cl)(Cl)Cl.[Cl-].[Cl-].[Cl-] |
| 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 | 20.2337 ± 0.0009 Å |
| b | 12.6399 ± 0.0004 Å |
| c | 22.2082 ± 0.0008 Å |
| α | 90° |
| β | 110.871 ± 0.005° |
| γ | 90° |
| Cell volume | 5307.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0513 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179559 (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 4/50/28. |
4502870.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502870.cif |
| 37774 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502870 via cif-deposit CGI script. |
4502870.cif |
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Users of the data should acknowledge the original authors of the
structural data.