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Information card for entry 4114005
Preview
| Coordinates | 4114005.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H18 B3 N3 |
|---|---|
| Calculated formula | C18 H18 B3 N3 |
| SMILES | N1(BN(BN(B1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Transition Metal-Catalyzed Formation of Boron-Nitrogen Bonds: Catalytic Dehydrocoupling of Amine-Borane Adducts to Form Aminoboranes and Borazines |
| Authors of publication | Cory A. Jaska; Karen Temple; Alan J. Lough; Ian Manners |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 9424 - 9434 |
| a | 7.7831 ± 0.0002 Å |
| b | 19.9186 ± 0.0003 Å |
| c | 10.9654 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1699.95 ± 0.12 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114005.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114005.cif |
| 178911 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40. |
4114005.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114005.cif |
| 67283 | 2012-09-20 | cif/ Adding structures of 4114005 via cif-deposit CGI script. |
4114005.cif |
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Users of the data should acknowledge the original authors of the
structural data.