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Information card for entry 2105738
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| Coordinates | 2105738.cif |
|---|---|
| Structure factors | 2105738.hkl |
| Original IUCr paper | HTML |
| Formula | C12 H8 B2 Cl2 O2 |
|---|---|
| Calculated formula | C12 H8 B2 Cl2 O2 |
| SMILES | Clc1cccc2c1B(O)c1cccc(c1B2O)Cl |
| 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 | 7.3645 ± 0.001 Å |
| b | 3.8696 ± 0.0006 Å |
| c | 20.125 ± 0.003 Å |
| α | 90° |
| β | 97.543 ± 0.014° |
| γ | 90° |
| Cell volume | 568.55 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1405 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181876 (current) | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/57. |
2105738.cif 2105738.hkl |
| 180915 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/57. |
2105738.cif 2105738.hkl |
| 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. |
2105738.cif 2105738.hkl |
| 104715 | 2014-03-11 | cif/ hkl/ Adding structures of 2105736, 2105737, 2105738, 2105739, 2105740 via cif-deposit CGI script. |
2105738.cif 2105738.hkl |
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Users of the data should acknowledge the original authors of the
structural data.