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Information card for entry 7020429
Preview
| Coordinates | 7020429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H4 Br3 Cl Se |
|---|---|
| Calculated formula | C6 H4 Br3 Cl Se |
| SMILES | c1(ccc(cc1)Cl)[Se](Br)(Br)Br |
| Title of publication | Structural isomerism in (p-XC(6)H(4))SeCl(3) and (p-XC(6)H(4))SeBr(3) (X = F, Cl) compounds. Co-crystallisation of cis- and trans-dimeric forms of (p-ClC(6)H(4))SeCl(2)(μ-Cl)(2)(p-ClC(6)H(4))SeCl(2). A new structural modification for the "PhSeBr" reagent, Ph(2)Se(2)Br(2), containing an elongated Se-Se bond. |
| Authors of publication | Barnes, Nicholas A.; Godfrey, Stephen M.; Ollerenshaw, Ruth T. A.; Khan, Rana Z.; Pritchard, Robin G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 48 |
| Pages of publication | 14583 - 14593 |
| a | 7.248 ± 0.0001 Å |
| b | 25.3497 ± 0.0005 Å |
| c | 10.7265 ± 0.0003 Å |
| α | 90° |
| β | 96.98 ± 0.001° |
| γ | 90° |
| Cell volume | 1956.22 ± 0.07 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.1756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179908 (current) | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/04. |
7020429.cif |
| 125566 | 2014-10-20 | cif/7 Fixing some Z values and formulae |
7020429.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020429.cif |
| 71601 | 2013-01-20 | cif/ Adding structures of 7020428, 7020429, 7020430, 7020431, 7020432 via cif-deposit CGI script. |
7020429.cif |
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Users of the data should acknowledge the original authors of the
structural data.