Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116381
Preview
| Coordinates | 7116381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cy2BIM_tBuCCH |
|---|---|
| Formula | C49 H70 B N |
| Calculated formula | C49 H70 B N |
| SMILES | N(C(C1CCCCC1)B(C1CCCCC1)C#CC(C)(C)C)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Frustrated Lewis pair behavior of monomeric (boryl)iminomethanes accessed from isocyanide 1,1-hydroboration |
| Authors of publication | Brandon R. Barnett; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figuero |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 541 |
| a | 10.9523 ± 0.0006 Å |
| b | 12.2836 ± 0.0006 Å |
| c | 18.2004 ± 0.0011 Å |
| α | 77.103 ± 0.002° |
| β | 81.075 ± 0.003° |
| γ | 65.736 ± 0.002° |
| Cell volume | 2170.4 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1559 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116381.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116381.cif |
| 129620 | 2015-01-14 | cif/ Adding structures of 7116374, 7116375, 7116376, 7116377, 7116378, 7116379, 7116380, 7116381, 7116382 via cif-deposit CGI script. |
7116381.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.