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Information card for entry 4134299
Preview
| Coordinates | 4134299.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | SQPhMe2 |
|---|---|
| Formula | C70 H91 B N8 O4 Zn |
| Calculated formula | C70 H91 B N8 O4 Zn |
| Title of publication | Spectroscopic Signatures of Resonance Inhibition Reveal Differences in Donor-Bridge and Bridge-Acceptor Couplings. |
| Authors of publication | Shultz, David A.; Kirk, Martin L.; Zhang, Jinyuan; Stasiw, Daniel Earl; Wang, Guangbin; Yang, Jing; Habel-Rodriguez, Diana; Stein, Benjamin W.; Sommer, Roger D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 13.8728 ± 0.0004 Å |
| b | 15.2034 ± 0.0005 Å |
| c | 16.2677 ± 0.0005 Å |
| α | 81.656 ± 0.002° |
| β | 77.474 ± 0.002° |
| γ | 82.871 ± 0.002° |
| Cell volume | 3298.68 ± 0.18 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| 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. |
4134299.cif |
| 248613 | 2020-03-03 | cif/ Adding structures of 4134299 via cif-deposit CGI script. |
4134299.cif |
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Users of the data should acknowledge the original authors of the
structural data.