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Information card for entry 2312136
Preview
| Coordinates | 2312136.cif |
|---|---|
| Structure factors | 2312136.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Dihydroxyboryl)anilinium methyl sulfate |
|---|---|
| Formula | C7 H12 B N O6 S |
| Calculated formula | C7 H12 B N O6 S |
| SMILES | c1(cc(ccc1)[NH3+])B(O)O.COS(=O)(=O)[O-] |
| Title of publication | Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach. |
| Authors of publication | Rivera-Segura, Jacobo; Barba, Victor; Hernandez-Ahuactzi, Iran F; Tlahuext, Hugo |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| Pages of publication | 269 - 276 |
| a | 10.97561 ± 0.00018 Å |
| b | 7.22452 ± 0.00011 Å |
| c | 13.5494 ± 0.0002 Å |
| α | 90° |
| β | 103.343 ± 0.0015° |
| γ | 90° |
| Cell volume | 1045.38 ± 0.03 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0306 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284685 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2312135, 2312136 via cif-deposit CGI script. |
2312136.cif 2312136.hkl |
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Users of the data should acknowledge the original authors of the
structural data.