Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7119775
Preview
Coordinates | 7119775.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H58 Cu2 N4 O0 |
---|---|
Calculated formula | C58 H58 Cu2 N4 |
SMILES | Cc1cc(cc(c1N1C=CN(C1=[Cu]=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)C)C.c1ccccc1C#C[Cu]C#Cc1ccccc1 |
Title of publication | N-Heterocyclic carbene copper-catalyzed direct alkylation of terminal alkynes with non-activated alkyl triflates. |
Authors of publication | Jin, Liqun; Hao, Wangfang; Xu, Jianeng; Sun, Nan; Hu, Baoxiang; Shen, Zhenlu; Mo, Weimin; Hu, Xinquan |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2017 |
Journal volume | 53 |
Journal issue | 29 |
Pages of publication | 4124 - 4127 |
a | 19.5091 ± 0.0012 Å |
b | 19.9327 ± 0.0012 Å |
c | 26.1996 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 10188.2 ± 1.1 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.2486 |
Residual factor for significantly intense reflections | 0.1987 |
Weighted residual factors for significantly intense reflections | 0.3723 |
Weighted residual factors for all reflections included in the refinement | 0.4024 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.358 |
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/7119775.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.