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Information card for entry 1554021
Preview
| Coordinates | 1554021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 Br N O |
|---|---|
| Calculated formula | C11 H14 Br N O |
| SMILES | [Br-].[n+]1(CC)c2c(ccc1)cccc2.O |
| Title of publication | External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction. |
| Authors of publication | Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 29 |
| Pages of publication | 5791 - 5797 |
| a | 7.9102 ± 0.0009 Å |
| b | 8.4568 ± 0.0009 Å |
| c | 9.3598 ± 0.0007 Å |
| α | 94.319 ± 0.007° |
| β | 104.239 ± 0.008° |
| γ | 109.133 ± 0.01° |
| Cell volume | 564.99 ± 0.11 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0611 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554021.cif |
| 236443 | 2019-11-24 | cif/ Adding structures of 1554021 via cif-deposit CGI script. |
1554021.cif |
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Users of the data should acknowledge the original authors of the
structural data.