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Information card for entry 4124134
Preview
| Coordinates | 4124134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H75 B N8 O4 Zn |
|---|---|
| Calculated formula | C63 H75 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 | 11.4019 ± 0.0004 Å |
| b | 14.6741 ± 0.0005 Å |
| c | 19.1194 ± 0.0008 Å |
| α | 74.772 ± 0.002° |
| β | 77.091 ± 0.002° |
| γ | 78.2422 ± 0.0019° |
| Cell volume | 2972.57 ± 0.19 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4124134.cif |
| 152850 | 2015-08-05 | cif/ Updating files of 4124134, 4124135, 4124136, 4124137, 4124138 Original log message: Adding full bibliography for 4124134--4124138.cif. |
4124134.cif |
| 152094 | 2015-07-16 | cif/ Adding structures of 4124134 via cif-deposit CGI script. |
4124134.cif |
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Users of the data should acknowledge the original authors of the
structural data.