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Information card for entry 1503029
Preview
| Coordinates | 1503029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H27 B N2 |
|---|---|
| Calculated formula | C15 H27 B N2 |
| SMILES | c1(n(cc[n+]1C1CCCCC1)C1CCCCC1)[BH3-] |
| Title of publication | Estimated rate constants for hydrogen abstraction from N-heterocyclic carbene-borane complexes by an alkyl radical. |
| Authors of publication | Solovyev, Andrey; Ueng, Shau-Hua; Monot, Julien; Fensterbank, Louis; Malacria, Max; Lacôte, Emmanuel; Curran, Dennis P. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 13 |
| Pages of publication | 2998 - 3001 |
| a | 12.0628 ± 0.0017 Å |
| b | 11.1517 ± 0.0009 Å |
| c | 12.1983 ± 0.0016 Å |
| α | 90° |
| β | 109.424 ± 0.009° |
| γ | 90° |
| Cell volume | 1547.5 ± 0.3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| 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 | 0.1381 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections | 0.1681 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503029.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1503029.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503029.cif |
| 36957 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503029 via cif-deposit CGI script. |
1503029.cif |
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Users of the data should acknowledge the original authors of the
structural data.