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Information card for entry 7224706
Preview
| Coordinates | 7224706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-Diazabicyclo(2.2.2)octane bis(thiourea) |
|---|---|
| Chemical name | 1,2-Diazabicyclo(2.2.2)octane bis(thiourea) |
| Formula | C8 H20 N6 S2 |
| Calculated formula | C8 H20 N6 S2 |
| Title of publication | Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal. |
| Authors of publication | Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 16 |
| Pages of publication | 10868 - 10872 |
| a | 19.106 ± 0.007 Å |
| b | 15.504 ± 0.007 Å |
| c | 18.03 ± 0.03 Å |
| α | 90° |
| β | 95.648 ± 0.015° |
| γ | 90° |
| Cell volume | 5315 ± 9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1099 |
| Residual factor for significantly intense reflections | 0.0972 |
| Weighted residual factors for significantly intense reflections | 0.2683 |
| Weighted residual factors for all reflections included in the refinement | 0.2933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224706.cif |
| 182799 | 2016-05-06 | cif/ Updating files of 7224706, 7224707 Original log message: Adding full bibliography for 7224706--7224707.cif. |
7224706.cif |
| 179711 | 2016-03-25 | cif/ Adding structures of 7224706, 7224707 via cif-deposit CGI script. |
7224706.cif |
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Users of the data should acknowledge the original authors of the
structural data.