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Information card for entry 1572278
Preview
| Coordinates | 1572278.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H54 B2 Cl2 N4 |
|---|---|
| Calculated formula | C44 H54 B2 Cl2 N4 |
| SMILES | [B@@]1(c2cc3C=Cc4ccccc4[B@](c3cc2C=Cc2ccccc12)(=C1N(C(C)C)C(C)=C(N1C(C)C)C)Cl)(=C1N(C(C)C)C(C)=C(N1C(C)C)C)Cl |
| Title of publication | Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to red emission. |
| Authors of publication | Hollister, Kimberly K.; Molino, Andrew; Le, VuongVy V; Jones, Nula; Smith, Wyatt J.; Müller, Peter; Dickie, Diane A.; Wilson, David J. D.; Gilliard, Jr, Robert J |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 35 |
| Pages of publication | 14358 - 14370 |
| a | 11.2159 ± 0.0011 Å |
| b | 11.9173 ± 0.0012 Å |
| c | 15.0102 ± 0.0016 Å |
| α | 90° |
| β | 90.326 ± 0.003° |
| γ | 90° |
| Cell volume | 2006.3 ± 0.4 Å3 |
| Cell temperature | 99.98 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 5 |
| 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295193 (current) | 2024-10-06 | cif/ Updating files of 1572276, 1572277, 1572278, 1572279, 1572280, 1572281, 1572282, 1572283, 1572284, 1572285, 1572286, 1572287 Original log message: Adding full bibliography for 1572276--1572287.cif. |
1572278.cif |
| 293956 | 2024-08-06 | cif/ Adding structures of 1572276, 1572277, 1572278, 1572279, 1572280, 1572281, 1572282, 1572283, 1572284, 1572285, 1572286, 1572287 via cif-deposit CGI script. |
1572278.cif |
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Users of the data should acknowledge the original authors of the
structural data.