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Information card for entry 1554524
Preview
Coordinates | 1554524.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H36 N6 O10 |
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Calculated formula | C30 H36 N6 O10 |
SMILES | c1(CC[NH+]2CCOCC2)nnc(CC[NH+]2CCOCC2)nn1.C(=O)(c1cccc(c1)C(=O)[O-])O.C(=O)(c1cccc(c1)C(=O)[O-])O |
Title of publication | Supramolecular forces and their interplay in stabilizing complexes of organic anions: tuning binding selectivity in water |
Authors of publication | Savastano, Matteo; Bazzicalupi, Carla; García-Gallarín, Celeste; López de la Torre, Maria Dolores; Bianchi, Antonio; Melguizo, Manuel |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 1 |
Pages of publication | 75 |
a | 6.8698 ± 0.0001 Å |
b | 14.4541 ± 0.0003 Å |
c | 14.7842 ± 0.0003 Å |
α | 90° |
β | 95.204 ± 0.002° |
γ | 90° |
Cell volume | 1461.97 ± 0.05 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0702 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.1411 |
Weighted residual factors for all reflections included in the refinement | 0.1714 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1554524.html
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