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Information card for entry 7231461
Preview
| Coordinates | 7231461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H8 F4 I2 N2 |
|---|---|
| Calculated formula | C18 H8 F4 I2 N2 |
| Title of publication | Thermal expansion along one-dimensional chains and two-dimensional sheets within co-crystals based on halogen or hydrogen bonds |
| Authors of publication | Hutchins, Kristin M.; Unruh, Daniel K.; Carpenter, Dontrell D.; Groeneman, Ryan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 45 |
| Pages of publication | 7232 |
| a | 15.6409 ± 0.0008 Å |
| b | 5.2384 ± 0.0003 Å |
| c | 11.0229 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 903.14 ± 0.08 Å3 |
| Cell temperature | 191 ± 2 K |
| Ambient diffraction temperature | 191 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 58 |
| Hermann-Mauguin space group symbol | P n n m |
| Hall space group symbol | -P 2 2n |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7231461.cif |
| 229133 | 2019-11-17 | cif/ Updating files of 7231456, 7231457, 7231458, 7231459, 7231460, 7231461, 7231462, 7231463, 7231464, 7231465, 7231466, 7231467, 7231468, 7231469, 7231470 Original log message: Adding full bibliography for 7231456--7231470.cif. |
7231461.cif |
| 210247 | 2018-08-31 | cif/ Adding structures of 7231456, 7231457, 7231458, 7231459, 7231460, 7231461, 7231462, 7231463, 7231464, 7231465, 7231466, 7231467, 7231468, 7231469, 7231470 via cif-deposit CGI script. |
7231461.cif |
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Users of the data should acknowledge the original authors of the
structural data.