Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553662
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1553662.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3b |
---|---|
Formula | C46 H38 N6 O4 S2 |
Calculated formula | C46 H38 N6 O4 S2 |
SMILES | C1(=O)c2c(C(=O)N1CCCCCCCC)c1c(c3c2c2cc(C#N)c4c(c2c2C(=O)N(C(=O)c32)CCCCCCCC)cc(C#N)s4)cc(C#N)c2c1cc(s2)C#N |
Title of publication | Dithieno[3,2-a:3′,2′-j][5,6,11,12]chrysene diimides and their molecular energy level regulation |
Authors of publication | Zhao, Xueqian; Ge, Congwu; Yang, Xiaodi; Gao, Xike |
Journal of publication | Materials Chemistry Frontiers |
Year of publication | 2017 |
Journal volume | 1 |
Journal issue | 8 |
Pages of publication | 1635 |
a | 16.2355 ± 0.0011 Å |
b | 14.4863 ± 0.0009 Å |
c | 17.7924 ± 0.0011 Å |
α | 90° |
β | 106.064 ± 0.004° |
γ | 90° |
Cell volume | 4021.2 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1051 |
Residual factor for significantly intense reflections | 0.0729 |
Weighted residual factors for significantly intense reflections | 0.1869 |
Weighted residual factors for all reflections included in the refinement | 0.213 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1553662.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.