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Information card for entry 4134112
Preview
| Coordinates | 4134112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C69 H50 Cl2 |
|---|---|
| Calculated formula | C69 H50 Cl2 |
| Title of publication | Synthesis of Highly Twisted, Nonplanar Aromatic Macrocycles Enabled by Axially Chiral 4,5-Diphenylphenanthrene Building Block. |
| Authors of publication | Li, Yuanming; Yagi, Akiko; Itami, Kenichiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 20.9151 ± 0.0004 Å |
| b | 12.757 ± 0.0002 Å |
| c | 18.9773 ± 0.0003 Å |
| α | 90° |
| β | 100.09 ± 0.0018° |
| γ | 90° |
| Cell volume | 4985.1 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4134112.cif |
| 247490 | 2020-02-04 | cif/ Adding structures of 4134112 via cif-deposit CGI script. |
4134112.cif |
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Users of the data should acknowledge the original authors of the
structural data.