Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548597
Preview
| Coordinates | 1548597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H78 B2 N4 O2 S3 |
|---|---|
| Calculated formula | C50 H78 B2 N4 O2 S3 |
| SMILES | S1S[B@@](S[B@]1(=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.O1CCCC1.O1CCCC1.S1S[B@](S[B@@]1(=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.O1CCCC1.O1CCCC1 |
| 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 | 15.945 ± 0.003 Å |
| b | 17.53 ± 0.004 Å |
| c | 17.924 ± 0.003 Å |
| α | 90° |
| β | 102.905 ± 0.004° |
| γ | 90° |
| Cell volume | 4883.5 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1255 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| 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. |
1548597.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. |
1548597.cif |
| 204733 | 2018-01-05 | cif/ Adding structures of 1548594, 1548595, 1548596, 1548597, 1548598, 1548599, 1548600, 1548601, 1548602, 1548603 via cif-deposit CGI script. |
1548597.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.