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Information card for entry 8105854
Preview
| Coordinates | 8105854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2-bromobenzyl)((1-bromonaphthalen-2-yl)methyl)sulfane |
|---|---|
| Formula | C18 H14 Br2 S |
| Calculated formula | C18 H14 Br2 S |
| SMILES | Brc1ccccc1CSCc1ccc2ccccc2c1Br |
| Title of publication | Crystal structure of (2-bromobenzyl)((1-bromonaphthalen-2-yl)methyl)sulfane, C18H14Br2S |
| Authors of publication | Tan, Nianyuan; Wu, Shuisheng; Huiqiong, Yang; Lan, Donghui; Au, Chak-Tong; Yi, Bing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 4 |
| Pages of publication | 795 - 796 |
| a | 7.1658 ± 0.001 Å |
| b | 7.6868 ± 0.0011 Å |
| c | 14.971 ± 0.002 Å |
| α | 76.328 ± 0.003° |
| β | 84.313 ± 0.003° |
| γ | 81.952 ± 0.003° |
| Cell volume | 791.51 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278119 (current) | 2022-09-23 | cif/ Adding structures of 8105854 via cif-deposit CGI script. |
8105854.cif |
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Users of the data should acknowledge the original authors of the
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