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Information card for entry 4346691
Preview
| Coordinates | 4346691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H20 B N |
|---|---|
| Calculated formula | C7 H20 B N |
| SMILES | C([NH](C(C)C)[BH2]C)(C)C |
| Title of publication | B-Methylated Amine-Boranes: Substituent Redistribution, Catalytic Dehydrogenation, and Facile Metal-Free Hydrogen Transfer Reactions. |
| Authors of publication | Stubbs, Naomi E.; Schäfer, André; Robertson, Alasdair P. M.; Leitao, Erin M.; Jurca, Titel; Sparkes, Hazel A.; Woodall, Christopher H.; Haddow, Mairi F.; Manners, Ian |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 22 |
| Pages of publication | 10878 - 10889 |
| a | 7.8792 ± 0.0002 Å |
| b | 15.2145 ± 0.0005 Å |
| c | 7.9608 ± 0.0002 Å |
| α | 90° |
| β | 102.214 ± 0.002° |
| γ | 90° |
| Cell volume | 932.72 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0894 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| 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 |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4346691.cif |
| 231926 | 2019-11-23 | cif/ Adding structures of 4346691 via cif-deposit CGI script. |
4346691.cif |
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Users of the data should acknowledge the original authors of the
structural data.