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Information card for entry 4129549
Preview
| Coordinates | 4129549.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H38 Cl N O10 |
|---|---|
| Calculated formula | C18 H38 Cl N O10 |
| SMILES | Cl(=O)(=O)(=O)[O-].C1(CCCCC1)[NH3+].O1CCOCCOCCOCCOCCOCC1 |
| Title of publication | Unusual High-Temperature Reversible Phase-Transition Behavior, Structures, and Dielectric-Ferroelectric Properties of Two New Crown Ether Clathrates. |
| Authors of publication | Tang, Yun-Zhi; Yu, Yin-Mei; Xiong, Jian-Bo; Tan, Yu-Hui; Wen, He-Rui |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 41 |
| Pages of publication | 13345 - 13351 |
| a | 13.2727 ± 0.0006 Å |
| b | 12.2599 ± 0.0006 Å |
| c | 14.2024 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2311.04 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129549.cif |
| 240247 | 2019-11-25 | cif/ Adding structures of 4129549 via cif-deposit CGI script. |
4129549.cif |
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Users of the data should acknowledge the original authors of the
structural data.