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Information card for entry 2105740
Preview
| Coordinates | 2105740.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C8 H6 B2 O2 S2 |
|---|---|
| Calculated formula | C8 H6 B2 O2 S2 |
| SMILES | OB1c2sccc2B(c2c1ccs2)O |
| Title of publication | Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes |
| Authors of publication | Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 157 - 171 |
| a | 24.719 ± 0.002 Å |
| b | 24.719 ± 0.002 Å |
| c | 4.6681 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2470.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.19 |
| Weighted residual factors for all reflections included in the refinement | 0.1933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.293 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105740.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105740.cif |
| 104715 | 2014-03-11 | cif/ hkl/ Adding structures of 2105736, 2105737, 2105738, 2105739, 2105740 via cif-deposit CGI script. |
2105740.cif |
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Users of the data should acknowledge the original authors of the
structural data.