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Information card for entry 1520293
Preview
| Coordinates | 1520293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H5 Br2 N |
|---|---|
| Calculated formula | C5 H5 Br2 N |
| SMILES | c1cc([nH+]cc1)Br.[Br-] |
| Title of publication | Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies. |
| Authors of publication | Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 18 |
| Pages of publication | 4108 - 4117 |
| a | 14.2564 ± 0.0005 Å |
| b | 4.6063 ± 0.0002 Å |
| c | 10.7577 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 706.45 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0548 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138011 (current) | 2015-06-04 | cif/ Adding structures of 1520293 via cif-deposit CGI script. |
1520293.cif |
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Users of the data should acknowledge the original authors of the
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