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Information card for entry 7116373
Preview
| Coordinates | 7116373.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4-diethyl-3-phenyl-4JH-benzo[e][1,2,4]triazolo[3,4-c]81,4,2]oxaza-borinin-3-ium-4-uide |
|---|---|
| Formula | C18 H21 B N3 O1.5 |
| Calculated formula | C18 H21 B N3 O1.5 |
| SMILES | O1[B](=C2N(N=CN2c2ccccc12)c1ccccc1)(CC)CC.O |
| Title of publication | Mesomericbetaine - N-heterocyclic carbene interconversions of 1,2,4-triazolium-phenolates. Sulfur, selenium, and borane adduct formation |
| Authors of publication | Ming Liu; Martin Nieger; Andreas Schmidt |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 477 |
| a | 9.0122 ± 0.0004 Å |
| b | 11.123 ± 0.0005 Å |
| c | 17.8748 ± 0.0009 Å |
| α | 72.078 ± 0.004° |
| β | 87.907 ± 0.004° |
| γ | 79.532 ± 0.004° |
| Cell volume | 1676.14 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116373.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7116373.cif |
| 129619 | 2015-01-14 | cif/ Adding structures of 7116370, 7116371, 7116372, 7116373 via cif-deposit CGI script. |
7116373.cif |
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Users of the data should acknowledge the original authors of the
structural data.