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Information card for entry 7705112
Preview
| Coordinates | 7705112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H80 Cl6 Cu2 N4 Se2 |
|---|---|
| Calculated formula | C56 H80 Cl6 Cu2 N4 Se2 |
| SMILES | [Se]([Cu][Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Cu](Cl)[Cl-].ClCCl.ClCCl |
| Title of publication | Straightforward access to chalcogenoureas derived from N-heterocyclic carbenes and their coordination chemistry. |
| Authors of publication | Saab, Marina; Nelson, David J.; Tzouras, Nikolaos V.; A C A Bayrakdar, Tahani; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 34 |
| Pages of publication | 12068 - 12081 |
| a | 10.4151 ± 0.0001 Å |
| b | 25.5169 ± 0.0002 Å |
| c | 12.1509 ± 0.0001 Å |
| α | 90° |
| β | 110.771 ± 0.001° |
| γ | 90° |
| Cell volume | 3019.35 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256109 (current) | 2020-09-06 | cif/ Updating files of 7705109, 7705110, 7705111, 7705112, 7705113, 7705114, 7705115, 7705116, 7705117, 7705118, 7705119 Original log message: Adding full bibliography for 7705109--7705119.cif. |
7705112.cif |
| 255248 | 2020-08-12 | cif/ Adding structures of 7705109, 7705110, 7705111, 7705112, 7705113, 7705114, 7705115, 7705116, 7705117, 7705118, 7705119 via cif-deposit CGI script. |
7705112.cif |
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Users of the data should acknowledge the original authors of the
structural data.