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Information card for entry 7053381
Preview
Coordinates | 7053381.cif |
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Original paper (by DOI) | HTML |
Formula | C53 H65 N O10 S |
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Calculated formula | C53 H65 N O10 S |
SMILES | S(=O)(=O)(N1CCOCCOCCOc2c3Cc4c(OCCC)c(ccc4)Cc4cccc(Cc5cccc(Cc2ccc3)c5OCCC)c4OCCOCCOCC1)c1ccc(cc1)C |
Title of publication | Effect of steric crowding on ion selectivity for calix-crown hybrid ionophores: experimental, molecular modeling and crystallographic studies |
Authors of publication | Patra, Subrata; Maity, Debdeep; Sen, Anik; Suresh, E.; Ganguly, Bishwajit; Paul, Parimal |
Journal of publication | New Journal of Chemistry |
Year of publication | 2010 |
Journal volume | 34 |
Journal issue | 12 |
Pages of publication | 2796 |
a | 14.7394 ± 0.0011 Å |
b | 17.0425 ± 0.0013 Å |
c | 20.6798 ± 0.0016 Å |
α | 74.873 ± 0.003° |
β | 82.029 ± 0.002° |
γ | 75.019 ± 0.002° |
Cell volume | 4830.1 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0813 |
Residual factor for significantly intense reflections | 0.0649 |
Weighted residual factors for significantly intense reflections | 0.1755 |
Weighted residual factors for all reflections included in the refinement | 0.191 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/7053381.html
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Users of the data should acknowledge the original authors of the
structural data.