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Information card for entry 1545819
Preview
| Coordinates | 1545819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H48 N6 O4 |
|---|---|
| Calculated formula | C44 H48 N6 O4 |
| SMILES | Oc1c(C)c(O)ccc1.Oc1c(c(O)ccc1)C.n1c(C)c(nc(c1C)C)C.n1c(c2ncccc2)cccc1.n1ccc(cc1)CCc1ccncc1 |
| Title of publication | Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence |
| Authors of publication | Mir, Niyaz A.; Dubey, Ritesh; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 96 - 101 |
| a | 7.4957 ± 0.0013 Å |
| b | 8.7882 ± 0.0017 Å |
| c | 14.308 ± 0.003 Å |
| α | 97.049 ± 0.011° |
| β | 94.334 ± 0.013° |
| γ | 91.781 ± 0.01° |
| Cell volume | 931.9 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545819.cif |
| 195745 | 2017-04-25 | cif/ Adding structures of 1545809, 1545810, 1545811, 1545812, 1545813, 1545814, 1545815, 1545816, 1545817, 1545818, 1545819, 1545820, 1545821, 1545822, 1545823, 1545824, 1545825, 1545826, 1545827, 1545828, 1545829 via cif-deposit CGI script. |
1545819.cif |
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Users of the data should acknowledge the original authors of the
structural data.