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Information card for entry 2232312
Preview
Coordinates | 2232312.cif |
---|---|
Structure factors | 2232312.hkl |
Original IUCr paper | HTML |
Chemical name | 4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy- 2,8,14,20-tetrapentylresorcin[4]arene |
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Formula | C60 H76 Cl4 O12 |
Calculated formula | C60 H76 Cl4 O12 |
SMILES | CCCCC[C@@H]1c2cc(c(cc2OC)OC(=O)CCl)[C@H](CCCCC)c2cc(c(cc2OC)OC(=O)CCl)[C@@H](c2cc([C@@H](c3cc1c(OC(=O)CCl)cc3OC)CCCCC)c(OC(=O)CCl)cc2OC)CCCCC |
Title of publication | 4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentylresorcin[4]arene |
Authors of publication | Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 11 |
Pages of publication | o2907 |
a | 12.419 ± 0.0005 Å |
b | 26.1925 ± 0.0011 Å |
c | 19.1638 ± 0.0008 Å |
α | 90° |
β | 107.407 ± 0.001° |
γ | 90° |
Cell volume | 5948.2 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1073 |
Residual factor for significantly intense reflections | 0.0632 |
Weighted residual factors for significantly intense reflections | 0.1718 |
Weighted residual factors for all reflections included in the refinement | 0.1986 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/2232312.html
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