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Information card for entry 4134123
Preview
| Coordinates | 4134123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H59 N |
|---|---|
| Calculated formula | C50 H59 N |
| SMILES | c12c3cc4c(c1)C(c1cc5c(cc1CC4)CCc1c(cc4c(c1)CCc1c(cc(C2CCC)c(c1)CC3)C4CCC)C5CCC)CCC.CC#N |
| Title of publication | Hydrocarbon Belts with Truncated Cone Structures. |
| Authors of publication | Zhang, Qian; Zhang, Yan-E; Tong, Shuo; Wang, Mei-Xiang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 3 |
| Pages of publication | 1196 - 1199 |
| a | 14.1678 ± 0.0002 Å |
| b | 17.2717 ± 0.0003 Å |
| c | 17.8226 ± 0.0002 Å |
| α | 90° |
| β | 97.914 ± 0.001° |
| γ | 90° |
| Cell volume | 4319.69 ± 0.11 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1735 |
| Weighted residual factors for all reflections included in the refinement | 0.1885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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 |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134123.cif |
| 247501 | 2020-02-04 | cif/ Adding structures of 4134123 via cif-deposit CGI script. |
4134123.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.