Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116257
Preview
Coordinates | 7116257.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H50 N2 Ni O4 |
---|---|
Calculated formula | C37 H50 N2 Ni O4 |
SMILES | [Ni]12([O]=C(C=C(O1)C)C)(OC(=CC(C)=[O]2)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C |
Title of publication | Controlled synthesis of high molecular weight poly(3-hexylthiophene)s via Kumada catalyst transfer polycondensation with Ni(IPr)(acac)2 as the catalyst. |
Authors of publication | Shi, Xincui; Sui, Aiguo; Wang, Yongxia; Li, Yuesheng; Geng, Yanhou; Wang, Fosong |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 11 |
Pages of publication | 2138 - 2140 |
a | 15.7155 ± 0.0008 Å |
b | 20.8328 ± 0.001 Å |
c | 21.8429 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7151.3 ± 0.6 Å3 |
Cell temperature | 185 ± 2 K |
Ambient diffraction temperature | 185 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0858 |
Residual factor for significantly intense reflections | 0.0671 |
Weighted residual factors for significantly intense reflections | 0.1741 |
Weighted residual factors for all reflections included in the refinement | 0.1924 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/7116257.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.