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Information card for entry 1553994
Preview
| Coordinates | 1553994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 B Cl N2 O3 |
|---|---|
| Calculated formula | C18 H18 B Cl N2 O3 |
| SMILES | [Cl-].OB(O)O.[nH+]1cccc2ccccc12.n1cccc2ccccc12 |
| Title of publication | Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media. |
| Authors of publication | Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 16 |
| Pages of publication | 3853 - 3868 |
| a | 7.7528 ± 0.0004 Å |
| b | 19.1764 ± 0.0011 Å |
| c | 11.3962 ± 0.0006 Å |
| α | 90° |
| β | 93.209 ± 0.001° |
| γ | 90° |
| Cell volume | 1691.63 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0643 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
1553994.cif |
| 236396 | 2019-11-24 | cif/ Adding structures of 1553994 via cif-deposit CGI script. |
1553994.cif |
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Users of the data should acknowledge the original authors of the
structural data.