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Information card for entry 7232681
Preview
| Coordinates | 7232681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H56 K2 N8 O12 |
|---|---|
| Calculated formula | C48 H56 K2 N8 O12 |
| Title of publication | Crown ether alkali metal TCNQ complexes revisited – the impact of smaller cation complexes on their solid-state architecture and properties |
| Authors of publication | Yan, Bingjia; Horton, Peter N.; Russell, Andrea E.; Wedge, Christopher J.; Weston, Simon C.; Grossel, Martin C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 21 |
| Pages of publication | 3273 |
| a | 23.6351 ± 0.0002 Å |
| b | 8.1777 ± 0.0001 Å |
| c | 26.7566 ± 0.0003 Å |
| α | 90° |
| β | 98.007 ± 0.001° |
| γ | 90° |
| Cell volume | 5121.12 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0272 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 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. |
7232681.cif |
| 223691 | 2019-11-07 | cif/ Updating files of 7232678, 7232679, 7232680, 7232681, 7232682 Original log message: Adding full bibliography for 7232678--7232682.cif. |
7232681.cif |
| 214866 | 2019-05-01 | cif/ Adding structures of 7232678, 7232679, 7232680, 7232681, 7232682 via cif-deposit CGI script. |
7232681.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.