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Information card for entry 2019647
Preview
| Coordinates | 2019647.cif |
|---|---|
| Structure factors | 2019647.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Acetonitrile-κ<i>N</i>)({2-[2-(diphenylphosphanyl)phenoxy]phenyl}diphenylphosphane- κ^2^<i>P</i>,<i>P</i>')[2-(pyridin-4-yl-κ<i>N</i>)-1,3-benzoxazole]copper(I) hexafluoridophosphate |
|---|---|
| Formula | C50 H39 Cu F6 N3 O2 P3 |
| Calculated formula | C50 H39 Cu F6 N3 O2 P3 |
| SMILES | [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2Oc2ccccc2[P]1(c1ccccc1)c1ccccc1)([N]#CC)[n]1ccc(c2oc3ccccc3n2)cc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A new heteroleptic cuprous complex with strong yellow photoluminescence |
| Authors of publication | Xu, Kaijie; Hong, Mingwei; Zhang, Yicheng; Song, Li; Chai, Wenxiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| a | 14.0913 ± 0.0011 Å |
| b | 14.9503 ± 0.0009 Å |
| c | 22.6588 ± 0.0015 Å |
| α | 90° |
| β | 102.3 ± 0.007° |
| γ | 90° |
| Cell volume | 4663.9 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 7 |
| 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 | 0.1084 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1265 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019647.cif 2019647.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019647.cif 2019647.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019647.cif 2019647.hkl |
| 121790 | 2014-08-09 | cif/ hkl/ Adding structures of 2019647 via cif-deposit CGI script. |
2019647.cif 2019647.hkl |
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Users of the data should acknowledge the original authors of the
structural data.