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Information card for entry 8106092
Preview
| Coordinates | 8106092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H41 N O9 |
|---|---|
| Calculated formula | C20 H41 N O9 |
| SMILES | c1(cc(cc(O)c1)C(=O)[O-])C(=O)O.O.[N+](CCC)(CCC)(CCC)CCC.O.O.O |
| Title of publication | Crystal structure of tetrapropylammonium 5-hydroxyisophthalate tetrahydrate, C20H41NO9 |
| Authors of publication | Liu, Yalin; Li, Qiufang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 2 |
| Pages of publication | 183 - 184 |
| a | 16.475 ± 0.007 Å |
| b | 8.582 ± 0.004 Å |
| c | 17.579 ± 0.008 Å |
| α | 90° |
| β | 103.371 ± 0.005° |
| γ | 90° |
| Cell volume | 2418.1 ± 1.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279286 (current) | 2022-11-15 | cif/ Adding structures of 8106092 via cif-deposit CGI script. |
8106092.cif |
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Users of the data should acknowledge the original authors of the
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