Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028562
Preview
Coordinates | 4028562.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H24 Fe O |
---|---|
Calculated formula | C29 H24 Fe O |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(=O)CCc1ccc(cc1)c1cccc2ccccc12 |
Title of publication | One-Pot Synthesis of Ferrocenyl Ketones Containing Biaryls and 6-Aryl-2-ferrocenylquinolines via Ir/Pd-Cocatalyzed α-Alkylation/Suzuki Reaction |
Authors of publication | Chen Xu; Xin-Qi Hao; Zhi-Qiang Xiao; Zhi-Qiang Wang; Xiao-Er Yuan; Wei-Jun Fu; Bao-Ming Ji; Mao-Ping Song |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8730 - 8738 |
a | 9.653 ± 0.003 Å |
b | 14.058 ± 0.005 Å |
c | 16.31 ± 0.005 Å |
α | 87.728 ± 0.004° |
β | 78.385 ± 0.004° |
γ | 87.118 ± 0.004° |
Cell volume | 2164.2 ± 1.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 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 | 0.1054 |
Residual factor for significantly intense reflections | 0.0494 |
Weighted residual factors for significantly intense reflections | 0.0805 |
Weighted residual factors for all reflections included in the refinement | 0.0975 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/4028562.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.