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Information card for entry 2020676
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| Coordinates | 2020676.cif |
|---|---|
| Structure factors | 2020676.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Trimethylazanium 2-[(2-carboxyphenyl)disulfanyl]benzoate |
|---|---|
| Formula | C17 H19 N O4 S2 |
| Calculated formula | C17 H19 N O4 S2 |
| Title of publication | Three polymorphs of an inclusion compound of 2,2'-(disulfanediyl)dibenzoic acid and trimethylamine |
| Authors of publication | Yang, Yunxia; Li, Lihua; Zhang, Li; Dong, Wenjing; Ding, Keying |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 981 - 989 |
| a | 13.5363 ± 0.0004 Å |
| b | 12.1071 ± 0.0003 Å |
| c | 22.1248 ± 0.0006 Å |
| α | 90° |
| β | 96.532 ± 0.002° |
| γ | 90° |
| Cell volume | 3602.39 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189973 (current) | 2017-01-06 | cif/ Updating files of 2020674, 2020675, 2020676 Original log message: Adding full bibliography for 2020674--2020676.cif. |
2020676.cif 2020676.hkl |
| 188521 | 2016-11-17 | cif/ hkl/ Adding structures of 2020674, 2020675, 2020676 via cif-deposit CGI script. |
2020676.cif 2020676.hkl |
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Users of the data should acknowledge the original authors of the
structural data.