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Information card for entry 1554022
Preview
| Coordinates | 1554022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 Br N O2 |
|---|---|
| Calculated formula | C12 H16 Br N O2 |
| SMILES | [Br-].O(C)c1cc2c([n+](ccc2)CC)cc1.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 | 9.789 ± 0.0008 Å |
| b | 12.5062 ± 0.0011 Å |
| c | 10.3991 ± 0.0009 Å |
| α | 90° |
| β | 91.746 ± 0.007° |
| γ | 90° |
| Cell volume | 1272.5 ± 0.19 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0782 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
1554022.cif |
| 236446 | 2019-11-24 | cif/ Adding structures of 1554022 via cif-deposit CGI script. |
1554022.cif |
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Users of the data should acknowledge the original authors of the
structural data.