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Information card for entry 1548595
Preview
| Coordinates | 1548595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H70 B2 N4 S |
|---|---|
| Calculated formula | C49 H70 B2 N4 S |
| SMILES | S1[B@](=C2N(C(C)(C)CC2(C)C)c2c(C(C)C)cccc2C(C)C)(C#N)[B@@]1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.Cc1ccccc1.S1[B@@](=C2N(C(C)(C)CC2(C)C)c2c(C(C)C)cccc2C(C)C)(C#N)[B@]1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.Cc1ccccc1 |
| Title of publication | Closely related yet different: a borylene and its dimer are non-interconvertible but connected through reactivity. |
| Authors of publication | Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian D.; Kupfer, Thomas; Böhnke, Julian; Braunschweig, Holger |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2252 - 2260 |
| a | 18.966 ± 0.004 Å |
| b | 13.037 ± 0.003 Å |
| c | 18.816 ± 0.005 Å |
| α | 90° |
| β | 97.143 ± 0.01° |
| γ | 90° |
| Cell volume | 4616.3 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.219 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.2174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228676 (current) | 2019-11-17 | cif/ Updating files of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 Original log message: Adding full bibliography for 1548594--1548603.cif. |
1548595.cif |
| 204733 | 2018-01-05 | cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script. |
1548595.cif |
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Users of the data should acknowledge the original authors of the
structural data.