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Information card for entry 7232679
Preview
| Coordinates | 7232679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H48 N8 Na2 O10 |
|---|---|
| Calculated formula | C44 H48 N8 Na2 O10 |
| SMILES | [Na]12345([N]#CC(=C6C=CC(C=C6)=C(C#[N][Na]6789([N]#CC(=C%10C=CC(C=C%10)=C(C#[N]5)C#N)C#N)[O]5CC[O]6CC[O]7CC[O]8CC[O]9CC5)C#N)C#N)[O]5CC[O]1CC[O]2CC[O]3CC[O]4CC5 |
| 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 | 9.2736 ± 0.0006 Å |
| b | 11.0659 ± 0.0007 Å |
| c | 11.868 ± 0.0006 Å |
| α | 83.741 ± 0.005° |
| β | 89.921 ± 0.004° |
| γ | 68.591 ± 0.006° |
| Cell volume | 1126.14 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1133 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
7232679.cif |
| 223691 | 2019-11-07 | cif/ Updating files of 7232678, 7232679, 7232680, 7232681, 7232682 Original log message: Adding full bibliography for 7232678--7232682.cif. |
7232679.cif |
| 214866 | 2019-05-01 | cif/ Adding structures of 7232678, 7232679, 7232680, 7232681, 7232682 via cif-deposit CGI script. |
7232679.cif |
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Users of the data should acknowledge the original authors of the
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