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Information card for entry 7227246
Preview
| Coordinates | 7227246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dabco ditetrafluoroborate monohydrate |
|---|---|
| Formula | C6 H16 B2 F8 N2 O |
| Calculated formula | C6 H16 B2 F8 N2 O |
| SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[NH+]12CC[NH+](CC1)CC2.O |
| Title of publication | Comment on “1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors” by X.-B. Han, P. Hu, C. Shi and W. Zhang, CrystEngComm, 2016, 18, 1563 |
| Authors of publication | Szafrański, Marek |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 179 |
| a | 7.8089 ± 0.00018 Å |
| b | 11.6361 ± 0.0002 Å |
| c | 12.9991 ± 0.0003 Å |
| α | 90.0033 ± 0.0017° |
| β | 89.9908 ± 0.0018° |
| γ | 90.0086 ± 0.0018° |
| Cell volume | 1181.17 ± 0.04 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0246 |
| Residual factor for significantly intense reflections | 0.0235 |
| Weighted residual factors for significantly intense reflections | 0.0577 |
| Weighted residual factors for all reflections included in the refinement | 0.0584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7227246.cif |
| 191580 | 2017-02-04 | cif/ Updating files of 7227245, 7227246, 7227247, 7227248, 7227249, 7227250 Original log message: Adding full bibliography for 7227245--7227250.cif. |
7227246.cif |
| 189014 | 2016-12-09 | cif/ Adding structures of 7227245, 7227246, 7227247, 7227248, 7227249, 7227250 via cif-deposit CGI script. |
7227246.cif |
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Users of the data should acknowledge the original authors of the
structural data.