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Information card for entry 7053380
Preview
Coordinates | 7053380.cif |
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Original paper (by DOI) | HTML |
Formula | C49 H57 N O8 S |
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Calculated formula | C49 H57 N O8 S |
SMILES | S(=O)(=O)(N1CCOCCOc2c3Cc4cccc(Cc5cccc(Cc6c(OCCC)c(ccc6)Cc2ccc3)c5OCCOCC1)c4OCCC)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 | 16.9671 ± 0.0012 Å |
b | 10.0972 ± 0.0007 Å |
c | 25.6043 ± 0.0019 Å |
α | 90° |
β | 104.276 ± 0.002° |
γ | 90° |
Cell volume | 4251.1 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0914 |
Residual factor for significantly intense reflections | 0.0649 |
Weighted residual factors for significantly intense reflections | 0.1264 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.