Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4075656
Preview
Coordinates | 4075656.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C74 H92 Ca2 N4 |
---|---|
Calculated formula | C74 H92 Ca2 N4 |
SMILES | [Ca]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#Cc1ccccc1)[Ca]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#Cc1ccccc1 |
Title of publication | Dimerization of β-Diketiminato Calcium Complexes through Dihapto-Acetylide Ligation |
Authors of publication | Avent, Anthony G.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B. |
Journal of publication | Organometallics |
Year of publication | 2005 |
Journal volume | 24 |
Journal issue | 6 |
Pages of publication | 1184 |
a | 15.0572 ± 0.0003 Å |
b | 13.0076 ± 0.0003 Å |
c | 17.5209 ± 0.0004 Å |
α | 90° |
β | 100.482 ± 0.001° |
γ | 90° |
Cell volume | 3374.34 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0476 |
Residual factor for significantly intense reflections | 0.0398 |
Weighted residual factors for significantly intense reflections | 0.0982 |
Weighted residual factors for all reflections included in the refinement | 0.1034 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4075656.html
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.