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Information card for entry 1518541
Preview
| Coordinates | 1518541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H66 N4 O16 S4 |
|---|---|
| Calculated formula | C36 H66 N4 O16 S4 |
| SMILES | S(=O)(=O)([O-])c1c2c3c(c(S(=O)(=O)[O-])c1)ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(c31)cc2.O.O.O.O.[NH3+]CCCCCCCCCC[NH3+].[NH3+]CCCCCCCCCC[NH3+] |
| Title of publication | Adaptive binding and selection of compressed 1,ω-diammonium-alkanes via molecular encapsulation in water |
| Authors of publication | Dumitrescu, Dan; Legrand, Yves-Marie; Petit, Eddy; van der Lee, Arie; Barboiu, Mihail |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 2079 |
| a | 19.4827 ± 0.0005 Å |
| b | 7.7013 ± 0.0002 Å |
| c | 30.1416 ± 0.0007 Å |
| α | 90° |
| β | 101.758 ± 0.002° |
| γ | 90° |
| Cell volume | 4427.61 ± 0.19 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/c 1 |
| Hall space group symbol | -I 2yc |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections | 0.083 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0486 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518541.cif |
| 133124 | 2015-03-06 | cif/ Updating files of 1518540, 1518541, 1518542 Original log message: Adding full bibliography for 1518540--1518542.cif. |
1518541.cif |
| 129564 | 2015-01-13 | cif/ Adding structures of 1518540, 1518541, 1518542 via cif-deposit CGI script. |
1518541.cif |
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Users of the data should acknowledge the original authors of the
structural data.