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Information card for entry 4512125
Preview
| Coordinates | 4512125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H17 Br2 F4 I2 N |
|---|---|
| Calculated formula | C13 H17 Br2 F4 I2 N |
| SMILES | c1(c(c(c(c(c1F)F)I)F)F)I.C([N+](CC)(CC)CC)Br.[Br-] |
| Title of publication | Isostructural Co-crystals Derived from Molecules with Different Supramolecular Topologies |
| 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 | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 6041 |
| a | 11.6862 ± 0.0005 Å |
| b | 24.0917 ± 0.0009 Å |
| c | 7.1603 ± 0.0003 Å |
| α | 90° |
| β | 106.682 ± 0.005° |
| γ | 90° |
| Cell volume | 1931.07 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0496 |
| Weighted residual factors for all reflections included in the refinement | 0.0499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512125.cif |
| 179668 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512125.cif |
| 126846 | 2014-11-11 | cif/ Updating files of 4512121, 4512122, 4512123, 4512124, 4512125 Original log message: Adding full bibliography for 4512121--4512125.cif. |
4512125.cif |
| 125211 | 2014-10-10 | cif/ Adding structures of 4512125 via cif-deposit CGI script. |
4512125.cif |
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Users of the data should acknowledge the original authors of the
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