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Information card for entry 1551162
Preview
| Coordinates | 1551162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H30 B N O5 S |
|---|---|
| Calculated formula | C26 H30 B N O5 S |
| SMILES | [B]12(Oc3cc4ccccc4cc3O1)Oc1cc3c(cc1O2)cccc3.CS(=O)C.[NH3+]C(C)(C)C |
| Title of publication | Crystal Structure of Tertiarybutyl Ammonium Bis[(naphthalene-2,3-diolato)borate] Dimethyl Sulfoxide Solvate |
| Authors of publication | Tombul, Mustafa |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2019 |
| Journal volume | 35 |
| Journal issue | 0 |
| Pages of publication | 3 |
| a | 9.6282 ± 0.0009 Å |
| b | 11.0221 ± 0.0009 Å |
| c | 13.0273 ± 0.0012 Å |
| α | 91.05 ± 0.004° |
| β | 109.419 ± 0.004° |
| γ | 94.574 ± 0.002° |
| Cell volume | 1298.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1551162.cif |
| 215567 | 2019-05-28 | cif/ Adding structures of 1551162 via cif-deposit CGI script. |
1551162.cif |
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Users of the data should acknowledge the original authors of the
structural data.