Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501677
Preview
Coordinates | 1501677.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene dichloromethane |
---|---|
Formula | C57 H86 Cl2 N2 O8 P2 S2 |
Calculated formula | C57 H86 Cl2 N2 O8 P2 S2 |
SMILES | Oc1c2cc(cc1Cc1c(OCCNP(=S)(OCC)OCC)c(Cc3c(O)c(Cc4c(OCCNP(=S)(OCC)OCC)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)Cl |
Title of publication | Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material. |
Authors of publication | de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E. |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 21 |
Pages of publication | 6922 - 6934 |
a | 12.773 ± 0.001 Å |
b | 19.556 ± 0.001 Å |
c | 23.982 ± 0.001 Å |
α | 90° |
β | 101.691 ± 0.001° |
γ | 90° |
Cell volume | 5866.2 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0684 |
Residual factor for significantly intense reflections | 0.0489 |
Weighted residual factors for significantly intense reflections | 0.1285 |
Weighted residual factors for all reflections included in the refinement | 0.1416 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/1501677.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.