Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7052210
Preview
Coordinates | 7052210.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H76 Na2 O50 S12 |
---|---|
Calculated formula | C36 H18 Na2 O46.5 S12 |
SMILES | c1(cc2c(c(c1)Sc1cc(S(=O)(=O)[O-])cc(Sc3cc(S([O-])(=O)=O)cc(Sc4cc(cc(Sc5cc(S(=O)(=O)[O-])cc(Sc6cc(S([O-])(=O)=O)cc(S2)c6O)c5O)c4O)S(=O)([O-])=O)c3O)c1O)O)S(=O)([O-])=O.O.O.O.O.O.O.O.O.[OH2][Na]1([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.O.O.O.O.O |
Title of publication | Supramolecular assembly based on p-sulfonatothiacalix[6]arene with sodium and water molecules |
Authors of publication | Yamada, Manabu; Kondo, Yoshihiko; Akimoto, Kazuhiko; Kabuto, Chizuko; Hamada, Fumio |
Journal of publication | New Journal of Chemistry |
Year of publication | 2007 |
Journal volume | 31 |
Journal issue | 11 |
Pages of publication | 1874 |
a | 27.766 ± 0.0014 Å |
b | 11.5247 ± 0.0006 Å |
c | 21.2342 ± 0.001 Å |
α | 90° |
β | 94.895 ± 0.002° |
γ | 90° |
Cell volume | 6770.1 ± 0.6 Å3 |
Cell temperature | 163.1 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for significantly intense reflections | 0.1034 |
Weighted residual factors for all reflections included in the refinement | 0.2714 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.128 |
Diffraction radiation wavelength | 0.71069 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/7052210.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.