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Information card for entry 4513249
Preview
| Coordinates | 4513249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H40 N10 Na O20 S4 |
|---|---|
| Calculated formula | C36 H40 N10 Na O20 S4 |
| SMILES | [O-]S(=O)(=O)c1cc2c(O)c(Cc3c(O)c(Cc4c(c(Cc5c([O-])c(C2)cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)O)cc(S(=O)(=O)[O-])c3)c1.[Na+].O.c1cc(C[NH3+])ncc1.[NH2+]=C(NN)N.[NH2+]=C(NN)N.O.O.O |
| 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 | 11.73 ± 0.0005 Å |
| b | 30.0399 ± 0.0011 Å |
| c | 14.0781 ± 0.0007 Å |
| α | 90° |
| β | 95.903 ± 0.004° |
| γ | 90° |
| Cell volume | 4934.4 ± 0.4 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 K |
| Number of distinct elements | 6 |
| 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 | 0.1489 |
| Residual factor for significantly intense reflections | 0.1304 |
| Weighted residual factors for all reflections | 0.1455 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513249.cif |
| 140071 | 2015-07-05 | cif/ Updating files of 4513247, 4513248, 4513249 Original log message: Adding full bibliography for 4513247--4513249.cif. |
4513249.cif |
| 139410 | 2015-06-20 | cif/ Adding structures of 4513249 via cif-deposit CGI script. |
4513249.cif |
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