Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020988
Preview
| Coordinates | 2020988.cif |
|---|---|
| Structure factors | 2020988.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 disolvate |
|---|---|
| Formula | C30 H38 N6 O10 S4 |
| Calculated formula | C30 H38 N6 O10 S4 |
| SMILES | S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].S(=O)(C)C.S(=O)(C)C.O=C1NCc2[nH+]c(CNC(=O)NCc3[nH+]c(CN1)ccc3)ccc2 |
| 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 | 8.5763 ± 0.0004 Å |
| b | 9.7305 ± 0.0005 Å |
| c | 11.4194 ± 0.0005 Å |
| α | 111.379 ± 0.001° |
| β | 108.656 ± 0.002° |
| γ | 93.04 ± 0.002° |
| Cell volume | 825.08 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0439 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
2020988.cif 2020988.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.