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Information card for entry 4125233
Preview
| Coordinates | 4125233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 Cl2 N2 O4 |
|---|---|
| Calculated formula | C20 H22 Cl2 N2 O4 |
| SMILES | Clc1c(C(=O)[O-])cccc1.Clc1c(C(=O)[O-])cccc1.[NH+]12CC[NH+](CC1)CC2 |
| Title of publication | Above Room Temperature Organic Ferroelectrics: Diprotonated 1,4-Diazabicyclo[2.2.2]octane Shifts between Two 2-Chlorobenzoates. |
| Authors of publication | Yao, Zi-Shuo; Yamamoto, Kaoru; Cai, Hong-Ling; Takahashi, Kazuyuki; Sato, Osamu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 37 |
| Pages of publication | 12005 - 12008 |
| a | 19.745 ± 0.005 Å |
| b | 11.357 ± 0.003 Å |
| c | 8.896 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1994.9 ± 0.8 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71075 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. |
4125233.cif |
| 187917 | 2016-11-06 | cif/ Updating files of 4125230, 4125231, 4125232, 4125233, 4125234 Original log message: Adding full bibliography for 4125230--4125234.cif. |
4125233.cif |
| 186525 | 2016-09-13 | cif/ Adding structures of 4125233 via cif-deposit CGI script. |
4125233.cif |
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Users of the data should acknowledge the original authors of the
structural data.