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Information card for entry 7205154
Preview
| Coordinates | 7205154.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H84 Cu4 N12 O8 P4 S8 |
|---|---|
| Calculated formula | C52 H84 Cu4 N12 O8 P4 S8 |
| SMILES | C1(Nc2cccc(C)n2)=NP(OC(C)C)(OC(C)C)=[S][Cu]2[S]1[Cu]1[S](C(=NP(OC(C)C)(OC(C)C)=[S]1)Nc1cccc(C)n1)[Cu]1[S]=P(N=C(Nc3cccc(C)n3)[S]1[Cu]1[S]=P(N=C(Nc3cccc(C)n3)[S]21)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C |
| Title of publication | Versatile structures and photophysical properties of poly- and mononuclear CuI complexes with N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2 and phosphanes |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Klein, Axel |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 568 |
| a | 26.9217 ± 0.0006 Å |
| b | 26.9217 ± 0.0006 Å |
| c | 10.281 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7451.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0661 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180382 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/51. |
7205154.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205154.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205154.cif |
| 14561 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205151, 7205152, 7205153, 7205154 via cif-deposit CGI script. |
7205154.cif |
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