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Information card for entry 7705110
Preview
| Coordinates | 7705110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H24 N2 S |
|---|---|
| Calculated formula | C15 H24 N2 S |
| SMILES | S=C1N(C=CN1C1CCCCC1)C1CCCCC1 |
| 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 | 13.9143 ± 0.0008 Å |
| b | 9.1573 ± 0.0004 Å |
| c | 12.6229 ± 0.0007 Å |
| α | 90° |
| β | 114.545 ± 0.007° |
| γ | 90° |
| Cell volume | 1463.04 ± 0.16 Å3 |
| Cell temperature | 100.16 ± 0.1 K |
| Ambient diffraction temperature | 100.16 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7705110.cif |
| 256109 | 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. |
7705110.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. |
7705110.cif |
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Users of the data should acknowledge the original authors of the
structural data.