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Information card for entry 7218095
Preview
| Coordinates | 7218095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 Br2 O6 |
|---|---|
| Calculated formula | C28 H28 Br2 O6 |
| SMILES | Brc1cc2ccc(OCOCCOC)c(c2cc1)c1c(OCOCCOC)ccc2cc(Br)ccc12 |
| Title of publication | Crystal structure analyses facilitate understanding of synthesis protocols in the preparation of 6,6′-dibromo-substituted BINOL compounds |
| Authors of publication | Agnes, Marco; Sorrenti, Alessandro; Pasini, Dario; Wurst, Klaus; Amabilino, David B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 43 |
| Pages of publication | 10131 |
| a | 9.0274 ± 0.0002 Å |
| b | 20.4427 ± 0.0004 Å |
| c | 14.5383 ± 0.0003 Å |
| α | 90° |
| β | 99.274 ± 0.001° |
| γ | 90° |
| Cell volume | 2647.89 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218095.cif |
| 180511 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80. |
7218095.cif |
| 126372 | 2014-11-06 | cif/ Updating files of 7218094, 7218095, 7218096, 7218097, 7218098 Original log message: Adding full bibliography for 7218094--7218098.cif. |
7218095.cif |
| 123718 | 2014-09-12 | cif/ Adding structures of 7218094, 7218095, 7218096, 7218097, 7218098 via cif-deposit CGI script. |
7218095.cif |
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Users of the data should acknowledge the original authors of the
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