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Information card for entry 1544805
Preview
| Coordinates | 1544805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H21 B F3 N5 O3 S |
|---|---|
| Calculated formula | C12 H21 B F3 N5 O3 S |
| 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 | 13.5787 ± 0.0003 Å |
| b | 12.2769 ± 0.0002 Å |
| c | 11.1774 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1863.32 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1904 |
| Weighted residual factors for all reflections included in the refinement | 0.194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1544805.cif |
| 196366 | 2017-05-06 | cif/ Updating files of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 Original log message: Adding full bibliography for 1544802--1544808.cif. |
1544805.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. |
1544805.cif |
| 189252 | 2016-12-20 | cif/ Adding structures of 1544802, 1544803, 1544804, 1544805, 1544806, 1544807, 1544808 via cif-deposit CGI script. |
1544805.cif |
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Users of the data should acknowledge the original authors of the
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