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Information card for entry 2108210
Preview
| Coordinates | 2108210.cif |
|---|---|
| Structure factors | 2108210.hkl |
| Original paper (by DOI) | HTML |
| Formula | C18 H16 Cl N3 O2 |
|---|---|
| Calculated formula | C18 H16 Cl N3 O2 |
| SMILES | [nH+]1cnc(c2cc(c(cc12)OC)OC)Nc1cc(ccc1)C#C.[Cl-] |
| 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 | 9.507 ± 0.002 Å |
| b | 7.9958 ± 0.0017 Å |
| c | 43.262 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3288.6 ± 1.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| 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. |
2108210.cif 2108210.hkl |
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Users of the data should acknowledge the original authors of the
structural data.