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Information card for entry 7014899
Preview
| Coordinates | 7014899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 Br2 N2 O2 Zn |
|---|---|
| Calculated formula | C14 H10 Br2 N2 O2 Zn |
| SMILES | [Zn](Br)(Br)([n]1c2ccccc2oc1)[n]1c2c(oc1)cccc2 |
| Title of publication | Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides. |
| Authors of publication | Jones, Roderick C.; Chojnacka, Maja W.; Quail, J. Wilson; Gardiner, Michael G.; Decken, Andreas; Yates, Brian F.; Gossage, Robert A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 1594 - 1600 |
| a | 15.9848 ± 0.0004 Å |
| b | 7.038 ± 0.0002 Å |
| c | 13.5346 ± 0.0003 Å |
| α | 90° |
| β | 91.279 ± 0.002° |
| γ | 90° |
| Cell volume | 1522.28 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| 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 |
|---|---|---|---|
| 179852 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/48. |
7014899.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014899.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014899.cif |
| 14879 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7014898, 7014899, 7014900, 7014901, 7014902 via cif-deposit CGI script. |
7014899.cif |
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