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Information card for entry 7061626
Preview
| Coordinates | 7061626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H15 Cl N2 O4 |
|---|---|
| Calculated formula | C7 H15 Cl N2 O4 |
| SMILES | Cl(=O)(=O)(=O)[O-].[NH+]12CCNC(CC1)CC2 |
| Title of publication | Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties |
| Authors of publication | You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2022 |
| Journal volume | 46 |
| Journal issue | 30 |
| Pages of publication | 14404 - 14409 |
| a | 6.7331 ± 0.0003 Å |
| b | 8.6522 ± 0.0003 Å |
| c | 8.8761 ± 0.0003 Å |
| α | 77.838 ± 0.003° |
| β | 88.7 ± 0.003° |
| γ | 81.931 ± 0.003° |
| Cell volume | 500.46 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.1762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.274 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277133 (current) | 2022-08-06 | cif/ Updating files of 7061626, 7061627, 7061628, 7061629 Original log message: Adding full bibliography for 7061626--7061629.cif. |
7061626.cif |
| 276421 | 2022-06-30 | cif/ Adding structures of 7061626, 7061627, 7061628, 7061629 via cif-deposit CGI script. |
7061626.cif |
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Users of the data should acknowledge the original authors of the
structural data.