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Information card for entry 4508707
Preview
| Coordinates | 4508707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 B2 O6 |
|---|---|
| Calculated formula | C24 H24 B2 O6 |
| SMILES | B1(c2ccc(cc2)OC(C)C)Oc2cc3c(cc2O1)OB(c1ccc(cc1)OC(C)C)O3 |
| Title of publication | Substituent Effects on the Structure and Supramolecular Assembly of Bis(dioxaborole)s Derived from 1,2,4,5-Tetrahydroxybenzene |
| Authors of publication | Niu, Weijun; Smith, Mark D.; Lavigne, John J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1274 |
| a | 5.884 ± 0.0011 Å |
| b | 6.1283 ± 0.0012 Å |
| c | 15.614 ± 0.003 Å |
| α | 83.34 ± 0.004° |
| β | 88.191 ± 0.004° |
| γ | 68.8 ± 0.003° |
| Cell volume | 521.35 ± 0.17 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508707.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508707.cif |
| 96874 | 2014-01-29 | cif/ Adding structures of 4508706, 4508707, 4508708 via cif-deposit CGI script. |
4508707.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.