Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544802
Preview
| Coordinates | 1544802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H32 B2 Cl F18 N3 |
|---|---|
| Calculated formula | C35 H32 B2 Cl F18 N3 |
| SMILES | Cl[BH]([NH2][B](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=C1N(C(=C(N1C(C)C)C)C)C(C)C |
| Title of publication | Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)](). |
| Authors of publication | Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2337 - 2343 |
| a | 11.379 ± 0.0006 Å |
| b | 22.2822 ± 0.0012 Å |
| c | 16.4411 ± 0.0009 Å |
| α | 90° |
| β | 107.567 ± 0.004° |
| γ | 90° |
| Cell volume | 3974.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.0762 |
| Weighted residual factors for significantly intense reflections | 0.2005 |
| Weighted residual factors for all reflections included in the refinement | 0.212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196366 (current) | 2017-05-06 | cif/ Updating files of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 Original log message: Adding full bibliography for 1544802--1544808.cif. |
1544802.cif |
| 193743 | 2017-03-05 | cif/ Updating files of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 Original log message: Adding full bibliography for 1544802--1544808.cif. |
1544802.cif |
| 189252 | 2016-12-20 | cif/ Adding structures of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 via cif-deposit CGI script. |
1544802.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.