Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7111698
Preview
Coordinates | 7111698.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | octapropyl |
---|---|
Formula | C44 H64 S4 |
Calculated formula | C44 H64 S4 |
SMILES | c12ccc(s1)C(CCC)(CCC)c1sc(cc1)C(c1ccc(C(CCC)(CCC)c3sc(cc3)C2(CCC)CCC)s1)(CCC)CCC |
Title of publication | A novel synthesis of calix[4]thiophenes and calix[4]furans |
Authors of publication | Lee, Gon-Ann; Wang, Wen-Chieh; Shieh, Minghuey; Kuo, Ting-Shen |
Journal of publication | Chemical Communications |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 27 |
Pages of publication | 5009 - 5011 |
a | 8.255 ± 0.0002 Å |
b | 10.5082 ± 0.0002 Å |
c | 12.4009 ± 0.0003 Å |
α | 104.241 ± 0.001° |
β | 95.448 ± 0.001° |
γ | 97.485 ± 0.001° |
Cell volume | 1024.71 ± 0.04 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0504 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.1062 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
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/7111698.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.