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Information card for entry 4134118
Preview
| Coordinates | 4134118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H51 N O2 |
|---|---|
| Calculated formula | C49 H51 N O2 |
| SMILES | c1c2C(c3cc4C(c5cc6C(c7cc8C(c1c1C=Cc8cc7C=Cc6cc5C=Cc4cc3C=Cc2c1)CCC)CCC)CCC)CCC.N(=O)(=O)C |
| 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 | 16.8553 ± 0.0004 Å |
| b | 12.3832 ± 0.0003 Å |
| c | 37.1996 ± 0.0008 Å |
| α | 90° |
| β | 93.846 ± 0.002° |
| γ | 90° |
| Cell volume | 7746.9 ± 0.3 Å3 |
| Cell temperature | 170 ± 0.1 K |
| Ambient diffraction temperature | 170 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1141 |
| Residual factor for significantly intense reflections | 0.0818 |
| Weighted residual factors for significantly intense reflections | 0.2209 |
| Weighted residual factors for all reflections included in the refinement | 0.2584 |
| 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 |
|---|---|---|---|
| 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. |
4134118.cif |
| 255805 | 2020-09-02 | cif/4 Fixing Z values and formulae |
4134118.cif |
| 247496 | 2020-02-04 | cif/ Adding structures of 4134118 via cif-deposit CGI script. |
4134118.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.