Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503788
Preview
Coordinates | 1503788.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H52 O18 S4 |
---|---|
Calculated formula | C42 H52 O18 S4 |
SMILES | S1(=O)(=O)Oc2cc(OS(=O)(=O)c3c(OCCC)cc(OCCC)c(S(=O)(=O)Oc4cc(OS(=O)(=O)c5cc1c(OCCC)cc5OCCC)ccc4)c3)ccc2.O=C(C)C.O=C(C)C |
Title of publication | One-pot formation and characterization of macrocyclic aromatic tetrasulfonates. |
Authors of publication | Geng, Mingwei; Zhang, Dechun; Wu, Xiangxiang; He, Lan; Gong, Bing |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 4 |
Pages of publication | 923 - 926 |
a | 18.02 ± 0.003 Å |
b | 18.02 ± 0.003 Å |
c | 7.3542 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2388.1 ± 0.7 Å3 |
Cell temperature | 143 ± 2 K |
Ambient diffraction temperature | 143 ± 2 K |
Number of distinct elements | 4 |
Space group number | 113 |
Hermann-Mauguin space group symbol | P -4 21 m |
Hall space group symbol | P -4 2ab |
Residual factor for all reflections | 0.0428 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0771 |
Weighted residual factors for all reflections included in the refinement | 0.0792 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
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/1503788.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.