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Information card for entry 7037186
Preview
| Coordinates | 7037186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H46 B Cl N2 |
|---|---|
| Calculated formula | C30 H46 B Cl N2 |
| SMILES | CC1(C)CCCC(C)(C)N1c1ccccc1[BH](Cl)c1ccccc1[NH+]1C(C)(C)CCCC1(C)C |
| Title of publication | Reversible hydrogen activation by a bulky haloborane based FLP system. |
| Authors of publication | Courtemanche, Marc-André; Rochette, Étienne; Légaré, Marc-André; Bi, Wenhua; Fontaine, Frédéric-Georges |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 14 |
| Pages of publication | 6129 - 6135 |
| a | 18.4751 ± 0.0011 Å |
| b | 9.3581 ± 0.0005 Å |
| c | 19.222 ± 0.0011 Å |
| α | 90° |
| β | 111.681 ± 0.001° |
| γ | 90° |
| Cell volume | 3088.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7037186.cif |
| 181734 | 2016-04-05 | cif/ Updating files of 7037185, 7037186, 7037187 Original log message: Adding full bibliography for 7037185--7037187.cif. |
7037186.cif |
| 170248 | 2015-11-12 | cif/ Adding structures of 7037185, 7037186, 7037187 via cif-deposit CGI script. |
7037186.cif |
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Users of the data should acknowledge the original authors of the
structural data.