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Information card for entry 4513247
Preview
| Coordinates | 4513247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H56 N10 O22 S4 |
|---|---|
| Calculated formula | C36 H56 N10 O22 S4 |
| SMILES | S(=O)(=O)([O-])c1cc2c(O)c(c1)Cc1c(O)c(cc(c1)S(=O)(=O)[O-])Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.O.O.O.O.O.O.[NH3+]Cc1[nH+]cccc1.N(N)C(=[NH2+])N.N(N)C(=[NH2+])N |
| Title of publication | Crystallization-Driven Multicomponent Encapsulation of Coulombically Repulsive Guests |
| Authors of publication | Barboiu, Mihail; Dumitrescu, Dan; Petit, Eddy; Legrand, Yves-Marie; van der Lee, Arie |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3525 |
| a | 12.5102 ± 0.0005 Å |
| b | 13.4656 ± 0.0005 Å |
| c | 15.4021 ± 0.0006 Å |
| α | 65.072 ± 0.004° |
| β | 80.169 ± 0.003° |
| γ | 83.094 ± 0.003° |
| Cell volume | 2314.94 ± 0.17 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4513247.cif |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
4513247.cif |
| 140071 | 2015-07-05 | cif/ Updating files of 4513247, 4513248, 4513249 Original log message: Adding full bibliography for 4513247--4513249.cif. |
4513247.cif |
| 139408 | 2015-06-20 | cif/ Adding structures of 4513247 via cif-deposit CGI script. |
4513247.cif |
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Users of the data should acknowledge the original authors of the
structural data.