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Information card for entry 2220960
Preview
Coordinates | 2220960.cif |
---|---|
Structure factors | 2220960.hkl |
Original IUCr paper | HTML |
Chemical name | 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis[2-(2-\ chloroethoxy)ethoxy]-2,8,14,20-tetrasulfonylcalix[4]arene |
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Formula | C56 H76 Cl4 O16 S4 |
Calculated formula | C56 H76 Cl4 O16 S4 |
SMILES | ClCCOCCOc1c2cc(cc1S(=O)(=O)c1cc(cc(c1OCC)S(=O)(=O)c1c(c(S(c3c(c(S2(=O)=O)cc(c3)C(C)(C)C)OCC)(=O)=O)cc(c1)C(C)(C)C)OCCOCCCl)C(C)(C)C)C(C)(C)C |
Title of publication | 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis[2-(2-chloroethoxy)ethoxy]-2,8,14,20-tetrasulfonylcalix[4]arene |
Authors of publication | Hu, Ling; Liu, Yang; Ma, Jiang-Ping; Guo, Dian-Shun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 2 |
Pages of publication | o385 - o386 |
a | 22.496 ± 0.002 Å |
b | 16.0372 ± 0.0015 Å |
c | 19.8646 ± 0.0019 Å |
α | 90° |
β | 120.355 ± 0.001° |
γ | 90° |
Cell volume | 6184.1 ± 1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.0651 |
Residual factor for significantly intense reflections | 0.0583 |
Weighted residual factors for significantly intense reflections | 0.1602 |
Weighted residual factors for all reflections included in the refinement | 0.1663 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220960.html
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