Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7053571
Preview
Coordinates | 7053571.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | resorcin[4]arene cavitand |
---|---|
Formula | C98 H90 Cl6 N8 O12 |
Calculated formula | C98 H90 Cl6 N8 O12 |
SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O1c2cc3nc([nH]c3cc2Oc2cc3Oc4c(Oc5cc6Oc7cc8nc([nH]c8cc7Oc7cc8Oc9cc%10nc([nH]c%10cc9Oc9cc1c1C(c2cc3C(CC)c5cc6C(CC)c7cc8C(c9c1)CC)CC)Cc1ccccc1)Cc1ccccc1)cc1c(c4)nc([nH]1)Cc1ccccc1)Cc1ccccc1.OC.OC.OC.OC |
Title of publication | Specific tetramethylammonium recognition drives general anion positioning in tandem sites of a deep cavitand |
Authors of publication | Kvasnica, Miroslav; Purse, Byron W. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2010 |
Journal volume | 34 |
Journal issue | 6 |
Pages of publication | 1097 |
a | 12.3804 ± 0.0002 Å |
b | 24.7338 ± 0.0004 Å |
c | 29.2318 ± 0.0005 Å |
α | 90° |
β | 91.996 ± 0.001° |
γ | 90° |
Cell volume | 8945.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.09 |
Residual factor for significantly intense reflections | 0.0669 |
Weighted residual factors for significantly intense reflections | 0.1856 |
Weighted residual factors for all reflections included in the refinement | 0.2111 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
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/7053571.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.