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Information card for entry 7241455
Preview
| Coordinates | 7241455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H18 Cl3 N3 |
|---|---|
| Calculated formula | C6 H18 Cl3 N3 |
| SMILES | [Cl-].[Cl-].[Cl-].C1C[NH2+]CC[NH2+]CC[NH2+]1 |
| Title of publication | A high-Tc organic-ionic phase transition crystal obtained from a trivalent cation |
| Authors of publication | Liu, Yu-Hua; Liu, Jun-Chao; Peng, Hang; Huang, Xue-Qin; Liao, Wei-Qiang; Wang, Zhong-Xia |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 2 |
| Pages of publication | 264 - 267 |
| a | 10.9842 ± 0.0003 Å |
| b | 7.9342 ± 0.0002 Å |
| c | 25.1271 ± 0.0007 Å |
| α | 90° |
| β | 91.717 ± 0.002° |
| γ | 90° |
| Cell volume | 2188.86 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241455.cif |
| 261624 | 2021-02-05 | cif/ Updating files of 7241455, 7241456 Original log message: Adding full bibliography for 7241455--7241456.cif. |
7241455.cif |
| 259289 | 2020-11-29 | cif/ Adding structures of 7241455, 7241456 via cif-deposit CGI script. |
7241455.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.