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Information card for entry 2108211
Preview
| Coordinates | 2108211.cif |
|---|---|
| Structure factors | 2108211.hkl |
| Original paper (by DOI) | HTML |
| Formula | C49 H54 N6 O13 |
|---|---|
| Calculated formula | C49 H54 N6 O13 |
| SMILES | C(=O)(CCCCC(=O)[O-])[O-].C(=O)(CCCCC(=O)O)O.c1[nH+]c2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.c1[nH+]c2cc(c(cc2c(n1)Nc1cc(ccc1)C#C)OC)OC.CO |
| Title of publication | Using structural mimics for accessing and exploring structural landscapes of poorly soluble molecular solids |
| Authors of publication | Perera, Manomi D.; Sinha, Abhijeet S.; Aakeröy, Christer B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 42 - 48 |
| a | 9.304 ± 0.004 Å |
| b | 15.756 ± 0.008 Å |
| c | 15.829 ± 0.007 Å |
| α | 94.54 ± 0.02° |
| β | 93.95 ± 0.02° |
| γ | 104.56 ± 0.02° |
| Cell volume | 2229.4 ± 1.8 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1404 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206006 (current) | 2018-02-01 | cif/ hkl/ Adding structures of 2108210, 2108211, 2108212, 2108213, 2108214 via cif-deposit CGI script. |
2108211.cif 2108211.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.