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Information card for entry 4340657
Preview
| Coordinates | 4340657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H36 B2 Cu2 F8 N6 S2 |
|---|---|
| Calculated formula | C30 H36 B2 Cu2 F8 N6 S2 |
| SMILES | [Cu]123[S]([S]4[Cu]56[N](CC4)(Cc4cccc[n]54)CCc4cccc[n]64)CC[N]1(Cc1cccc[n]21)CCc1cccc[n]31.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Thermodynamics of the Cu(II) μ-Thiolate and Cu(I) Disulfide Equilibrium: A Combined Experimental and Theoretical Study. |
| Authors of publication | Ording-Wenker, Erica C M; van der Plas, Martijn; Siegler, Maxime A.; Bonnet, Sylvestre; Bickelhaupt, F. Matthias; Fonseca Guerra, Célia; Bouwman, Elisabeth |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 16 |
| Pages of publication | 8494 - 8504 |
| a | 11.8258 ± 0.0003 Å |
| b | 12.257 ± 0.0003 Å |
| c | 13.6442 ± 0.0003 Å |
| α | 110.331 ± 0.002° |
| β | 97.108 ± 0.0019° |
| γ | 108.254 ± 0.002° |
| Cell volume | 1700.06 ± 0.08 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0711 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179509 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340657.cif |
| 122888 | 2014-09-06 | cif/ Updating files of 4340656, 4340657, 4340658 Original log message: Adding full bibliography for 4340656--4340658.cif. |
4340657.cif |
| 121995 | 2014-08-18 | cif/ Adding structures of 4340657 via cif-deposit CGI script. |
4340657.cif |
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Users of the data should acknowledge the original authors of the
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