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Information card for entry 1544808
Preview
| Coordinates | 1544808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38.5 H35 B2 F18 N3 |
|---|---|
| Calculated formula | C35 H31 B2 F18 N3 |
| SMILES | FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B](N[BH]=C1N(C(C)C)C(=C(N1C(C)C)C)C)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| 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 | 12.2423 ± 0.0002 Å |
| b | 22.642 ± 0.0004 Å |
| c | 14.6138 ± 0.0002 Å |
| α | 90° |
| β | 92.7542 ± 0.0011° |
| γ | 90° |
| Cell volume | 4046.12 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1762 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1544808.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. |
1544808.cif |
| 189252 | 2016-12-20 | cif/ Adding structures of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 via cif-deposit CGI script. |
1544808.cif |
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Users of the data should acknowledge the original authors of the
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