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Information card for entry 4124572
Preview
| Coordinates | 4124572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H48 B2 N Na O8 |
|---|---|
| Calculated formula | C20 H48 B2 N Na O8 |
| SMILES | [NH2]([BH3])[BH3].C1C[O]2CCOCCOCC[O]3CC[O]4[Na]23([O]1CC4)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Formation Mechanisms, Structure, Solution Behavior, and Reactivity of Aminodiborane. |
| Authors of publication | Li, Huizhen; Ma, Nana; Meng, Wenjuan; Gallucci, Judith; Qiu, Yongqing; Li, Shujun; Zhao, Qianyi; Zhang, Jie; Zhao, Ji-Cheng; Chen, Xuenian |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12406 - 12414 |
| a | 11.0094 ± 0.0002 Å |
| b | 12.8704 ± 0.0003 Å |
| c | 19.9165 ± 0.0004 Å |
| α | 90° |
| β | 103.957 ± 0.001° |
| γ | 90° |
| Cell volume | 2738.76 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124572.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124572.cif |
| 159590 | 2015-10-05 | cif/ Adding structures of 4124571, 4124572 via cif-deposit CGI script. |
4124572.cif |
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Users of the data should acknowledge the original authors of the
structural data.