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Information card for entry 7116259
Preview
| Coordinates | 7116259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Dipropylammonium perchlorate 18-crown-6 |
|---|---|
| Formula | C18 H40 Cl N O10 |
| Calculated formula | C18 H40 Cl N O10 |
| SMILES | Cl(=O)(=O)(=O)[O-].O1CCOCCOCCOCCOCCOCC1.[NH2+](CCC)CCC |
| Title of publication | A host-guest inclusion compound for reversible switching of quadratic nonlinear optical properties. |
| Authors of publication | Ji, Chengmin; Sun, Zhihua; Zhang, Shuquan; Zhao, Sangen; Chen, Tianliang; Tang, Yuanyuan; Luo, Junhua |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 12 |
| Pages of publication | 2298 - 2300 |
| a | 10.031 ± 0.006 Å |
| b | 15.109 ± 0.009 Å |
| c | 16.199 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2455 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180276 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116259.cif |
| 130912 | 2015-02-04 | cif/ Updating files of 7116258, 7116259, 7116260, 7116261, 7116262 Original log message: Adding full bibliography for 7116258--7116262.cif. |
7116259.cif |
| 129362 | 2015-01-06 | cif/ Adding structures of 7116258, 7116259, 7116260, 7116261, 7116262 via cif-deposit CGI script. |
7116259.cif |
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Users of the data should acknowledge the original authors of the
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