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Information card for entry 4124138
Preview
| Coordinates | 4124138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DES8-81-3 |
|---|---|
| Formula | C72 H87 B N8 O4 Zn |
| Calculated formula | C72 H87 B N8 O4 Zn |
| Title of publication | Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and "Aviram-Ratner" Bridges. |
| Authors of publication | Stasiw, Daniel E.; Zhang, Jinyuan; Wang, Guangbin; Dangi, Ranjana; Stein, Benjamin W.; Shultz, David A.; Kirk, Martin L.; Wojtas, Lukasz; Sommer, Roger D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 29 |
| Pages of publication | 9222 - 9225 |
| a | 13.9485 ± 0.0005 Å |
| b | 34.5936 ± 0.0013 Å |
| c | 14.2895 ± 0.0006 Å |
| α | 90° |
| β | 108.948 ± 0.002° |
| γ | 90° |
| Cell volume | 6521.5 ± 0.4 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124138.cif |
| 152850 | 2015-08-05 | cif/ Updating files of 4124134, 4124135, 4124136, 4124137, 4124138 Original log message: Adding full bibliography for 4124134--4124138.cif. |
4124138.cif |
| 152098 | 2015-07-16 | cif/ Adding structures of 4124138 via cif-deposit CGI script. |
4124138.cif |
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Users of the data should acknowledge the original authors of the
structural data.