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Information card for entry 7053383
Preview
Coordinates | 7053383.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C63 H71 N3 O10 S3 |
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Calculated formula | C63 H71 N3 O10 S3 |
SMILES | S(=O)(=O)(N1CCOc2c3Cc4cccc(c4OCCC)Cc4cccc(Cc5cccc(Cc2ccc3)c5OCCC)c4OCCN(S(=O)(=O)c2ccc(cc2)C)CCN(S(=O)(=O)c2ccc(cc2)C)CC1)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 | 17.422 ± 0.002 Å |
b | 16.931 ± 0.002 Å |
c | 20.781 ± 0.003 Å |
α | 90° |
β | 110.187 ± 0.002° |
γ | 90° |
Cell volume | 5753.3 ± 1.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1328 |
Residual factor for significantly intense reflections | 0.0998 |
Weighted residual factors for significantly intense reflections | 0.1916 |
Weighted residual factors for all reflections included in the refinement | 0.2051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7053383.html
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