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Information card for entry 7002400
Preview
| Coordinates | 7002400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H54 Cl2 Cu2 N10 S4 |
|---|---|
| Calculated formula | C56 H54 Cl2 Cu2 N10 S4 |
| SMILES | C(=[S]1[Cu](Cl)([S](=C(Nc2ccccc2)Nc2ccccc2)[Cu]1([S]=C(Nc1ccccc1)Nc1ccccc1)Cl)[S]=C(Nc1ccccc1)Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1.C(#N)C.C(#N)C |
| Title of publication | Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea) |
| Authors of publication | Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 39 |
| Pages of publication | 8308 - 8316 |
| a | 12.3405 ± 0.0001 Å |
| b | 12.1787 ± 0.0001 Å |
| c | 18.4154 ± 0.0002 Å |
| α | 90° |
| β | 92.551 ± 0.001° |
| γ | 90° |
| Cell volume | 2764.93 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7002400.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7002400.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7002400.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7002400.cif |
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