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Information card for entry 2241003
Preview
| Coordinates | 2241003.cif |
|---|---|
| Structure factors | 2241003.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[μ-1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>:<i>P</i>']bis[(<i>N</i>,<i>N</i>'-diethylthiourea-κ<i>S</i>)iodidocopper(I)] |
|---|---|
| Formula | C62 H72 Cu2 I2 N4 P4 S2 |
| Calculated formula | C62 H72 Cu2 I2 N4 P4 S2 |
| SMILES | C(NCC)(NCC)=[S][Cu]1(I)[P](c2ccccc2)(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Cu](I)([P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)[S]=C(NCC)NCC |
| Title of publication | Crystal structure of bis[μ-1,2-bis(diphenylphosphanyl)ethane-κ^2^<i>P</i>:<i>P</i>']bis[(<i>N</i>,<i>N</i>'-diethylthiourea-κ<i>S</i>)iodidocopper(I)] |
| Authors of publication | Khongsichan, Ladawan; Nimthong-Roldán, Arunpatcha; Pakawatchai, Chaveng; Wongnawa, Sumpun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | m154 - m155 |
| a | 12.215 ± 0.0008 Å |
| b | 15.1836 ± 0.0009 Å |
| c | 17.1801 ± 0.001 Å |
| α | 90° |
| β | 96.414 ± 0.002° |
| γ | 90° |
| Cell volume | 3166.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0248 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241003.cif 2241003.hkl |
| 153390 | 2015-08-13 | cif/ hkl/ Adding structures of 2241003 via cif-deposit CGI script. |
2241003.cif 2241003.hkl |
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Users of the data should acknowledge the original authors of the
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