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Information card for entry 4513248
Preview
| Coordinates | 4513248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H51 N12 Na O16.5 S4 |
|---|---|
| Calculated formula | C42 H51 N12 Na O16.5 S4 |
| SMILES | c1(cc2c(c(c1)Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(C2)cc(c1)S(=O)(=O)[O-])O)O)O)[O-])S(=O)(=O)[O-].C(c1ccccn1)[NH3+].[Na+].O.C(c1ccccn1)[NH3+].C(=[NH2+])(NN)N.C(=[NH2+])(N)NN |
| 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 | 16.6234 ± 0.0009 Å |
| b | 14.1631 ± 0.0008 Å |
| c | 20.9416 ± 0.0011 Å |
| α | 90° |
| β | 102.545 ± 0.005° |
| γ | 90° |
| Cell volume | 4812.8 ± 0.5 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 | 0.1225 |
| Residual factor for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections | 0.1217 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0444 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289785 (current) | 2024-02-12 | Fixing a few Z values and formulae |
4513248.cif |
| 176428 | 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. |
4513248.cif |
| 140071 | 2015-07-05 | cif/ Updating files of 4513247, 4513248, 4513249 Original log message: Adding full bibliography for 4513247--4513249.cif. |
4513248.cif |
| 139409 | 2015-06-20 | cif/ Adding structures of 4513248 via cif-deposit CGI script. |
4513248.cif |
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