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Information card for entry 2020989
Preview
| Coordinates | 2020989.cif |
|---|---|
| Structure factors | 2020989.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,14-Dioxo-3,5,13,15,21,22-hexaazatricyclo[15.3.1.1^7,11^]docosa-1(21),7(22),8,10,17,19-hexaene-21,22-diium naphthalene-1,5-disulfonate dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C28 H32 N6 O9 S3 |
| Calculated formula | C28 H32 N6 O9 S3 |
| SMILES | C1(=O)NCc2cccc([nH+]2)CNC(=O)NCc2cccc(CN1)[nH+]2.S(=O)(=O)(c1cccc2c(S(=O)(=O)[O-])cccc12)[O-].S(C)(C)=O |
| Title of publication | Temperature-induced pseudopolymorphism of molecular salts from a pyridyl bis-urea macrocycle and naphthalene-1,5-disulfonic acid |
| Authors of publication | Som, Bozumeh; Shue, Jessica R.; Smith, Mark D.; Shimizu, Linda S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 75 - 81 |
| a | 8.9076 ± 0.0004 Å |
| b | 25.5878 ± 0.0011 Å |
| c | 13.6411 ± 0.0006 Å |
| α | 90° |
| β | 105.644 ± 0.002° |
| γ | 90° |
| Cell volume | 2994 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205709 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2020988, 2020989 via cif-deposit CGI script. |
2020989.cif 2020989.hkl |
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Users of the data should acknowledge the original authors of the
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