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Information card for entry 4134119
Preview
| Coordinates | 4134119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H52 Cl3 N |
|---|---|
| Calculated formula | C51 H52 Cl3 N |
| SMILES | c12cc3c4cc1C=Cc1c(cc5C(c6cc7c(cc6C=Cc5c1)C=Cc1cc(c(cc1C7CCC)C3CCC)C=C4)CCC)C2CCC.CC#N.ClC(Cl)Cl |
| 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 | 14.2903 ± 0.0005 Å |
| b | 17.0847 ± 0.0004 Å |
| c | 17.5892 ± 0.0005 Å |
| α | 90° |
| β | 97.972 ± 0.003° |
| γ | 90° |
| Cell volume | 4252.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.1603 |
| Residual factor for significantly intense reflections | 0.1252 |
| Weighted residual factors for significantly intense reflections | 0.3612 |
| Weighted residual factors for all reflections included in the refinement | 0.3981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.471 |
| 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. |
4134119.cif |
| 255805 | 2020-09-02 | cif/4 Fixing Z values and formulae |
4134119.cif |
| 247497 | 2020-02-04 | cif/ Adding structures of 4134119 via cif-deposit CGI script. |
4134119.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.