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Information card for entry 7150867
Preview
| Coordinates | 7150867.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C6 H6 B Br O2 |
|---|---|
| Calculated formula | C6 H6 B Br O2 |
| SMILES | Brc1c(B(O)O)cccc1 |
| Title of publication | Supramolecular structures and spontaneous resolution: the case of ortho-substituted phenylboronic acids |
| Authors of publication | Filthaus, Matthias; Oppel, Iris M.; Bettinger, Holger F. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2008 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 1201 - 1207 |
| a | 4.957 ± 0.0008 Å |
| b | 7.056 ± 0.001 Å |
| c | 10.7572 ± 0.0017 Å |
| α | 95.766 ± 0.012° |
| β | 92.219 ± 0.013° |
| γ | 96.613 ± 0.013° |
| Cell volume | 371.37 ± 0.1 Å3 |
| Cell temperature | 108 ± 2 K |
| Ambient diffraction temperature | 108 ± 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 | 0.027 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections included in the refinement | 0.0595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7150867.cif |
| 180294 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08. |
7150867.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150867.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150867.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7150867.cif |
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Users of the data should acknowledge the original authors of the
structural data.