Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082616
Preview
| Coordinates | 4082616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C100 H140 Ca N4 O2 Si4 |
|---|---|
| Calculated formula | C100 H140 Ca N4 O2 Si4 |
| Title of publication | Dearomatized BIAN Alkaline-Earth Alkyl Catalysts for the Intramolecular Hydroamination of Hindered Aminoalkenes |
| Authors of publication | Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 1 |
| Pages of publication | 206 |
| a | 17.3947 ± 0.0006 Å |
| b | 18.2532 ± 0.0009 Å |
| c | 19.0363 ± 0.0009 Å |
| α | 116.153 ± 0.002° |
| β | 108.911 ± 0.002° |
| γ | 91.946 ± 0.002° |
| Cell volume | 5020.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2062 |
| Residual factor for significantly intense reflections | 0.0955 |
| Weighted residual factors for significantly intense reflections | 0.2243 |
| Weighted residual factors for all reflections included in the refinement | 0.2908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082616.cif |
| 178715 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26. |
4082616.cif |
| 104464 | 2014-03-11 | cif/ Adding structures of 4082615, 4082616, 4082617 via cif-deposit CGI script. |
4082616.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.