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Information card for entry 8105887
Preview
| Coordinates | 8105887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H33 N3 O6 S2 |
|---|---|
| Calculated formula | C23 H33 N3 O6 S2 |
| Title of publication | Crystal structure of cyclohexane-1,4-diammonium 2-[(2-carboxylatophenyl)disulfanyl]benzoate — dimethylformamide — monohydrate (1/1/1), [C6H16N2][C14H8O4S2] ⋅ C3H7NO⋅H2O |
| Authors of publication | Tan, Sang Loon; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 903 - 905 |
| a | 7.8612 ± 0.0001 Å |
| b | 12.2464 ± 0.0002 Å |
| c | 14.1615 ± 0.0002 Å |
| α | 111.293 ± 0.001° |
| β | 105.767 ± 0.002° |
| γ | 93.69 ± 0.001° |
| Cell volume | 1202.11 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278506 (current) | 2022-10-10 | cif/ Adding structures of 8105887 via cif-deposit CGI script. |
8105887.cif |
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Users of the data should acknowledge the original authors of the
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