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Information card for entry 1501678
Preview
Coordinates | 1501678.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 silver(I) and sodium(I) acetonitrile perchlorate |
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Formula | C58 H87 Ag Cl2 N3 Na O16 P2 S2 |
Calculated formula | C58 H87 Ag Cl2 N3 Na O16 P2 S2 |
SMILES | N#CC.[Ag]1[S]=P(OCC)(OCC)NCCOc2c3cc(cc2Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)C3)O)OCCNP(=[S]1)(OCC)OCC)O)C(C)(C)C.[Na+].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-] |
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 | 11.91 ± 0.001 Å |
b | 16.698 ± 0.001 Å |
c | 18.973 ± 0.001 Å |
α | 98.27 ± 0.01° |
β | 104.48 ± 0.01° |
γ | 109.57 ± 0.01° |
Cell volume | 3333.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1464 |
Residual factor for significantly intense reflections | 0.1057 |
Weighted residual factors for significantly intense reflections | 0.3162 |
Weighted residual factors for all reflections included in the refinement | 0.3543 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.331 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1501678.html
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