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Information card for entry 1548599
Preview
| Coordinates | 1548599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H68 B2 N4 S2 |
|---|---|
| Calculated formula | C48 H68 B2 N4 S2 |
| SMILES | S1B(SB1(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N)(=C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.c1ccccc1 |
| 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 | 8.8508 ± 0.0009 Å |
| b | 8.8654 ± 0.0008 Å |
| c | 14.6186 ± 0.0015 Å |
| α | 75.639 ± 0.003° |
| β | 86.11 ± 0.003° |
| γ | 80.401 ± 0.003° |
| Cell volume | 1095.24 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0847 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548599.cif |
| 228676 | 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. |
1548599.cif |
| 204733 | 2018-01-05 | cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script. |
1548599.cif |
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Users of the data should acknowledge the original authors of the
structural data.