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Information card for entry 8105092
Preview
| Coordinates | 8105092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H24 Br N |
|---|---|
| Calculated formula | C24 H24 Br N |
| SMILES | [Br-].[n+]1(ccccc1C#Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1 |
| Title of publication | The crystal structure of 1-benzyl-2-((4-(tert-butyl)phenyl)ethynyl)pyridin-1-ium bromide,C24H24BrN |
| Authors of publication | Liao, Juan; Zeng, Fei; Ding, Man-Hua |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 309 - 310 |
| a | 9.875 ± 0.006 Å |
| b | 10.415 ± 0.006 Å |
| c | 20.562 ± 0.012 Å |
| α | 90° |
| β | 98.13 ± 0.007° |
| γ | 90° |
| Cell volume | 2094 ± 2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 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 | 0.0468 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1044 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274782 (current) | 2022-05-02 | cif/ Adding structures of 8105092 via cif-deposit CGI script. |
8105092.cif |
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Users of the data should acknowledge the original authors of the
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