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Information card for entry 1545844
Preview
| Coordinates | 1545844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H54 N6 O4 |
|---|---|
| Calculated formula | C62 H54 N6 O4 |
| SMILES | Oc1cc(cc(O)c1)C.Oc1cc(C)cc(O)c1.n1c2c(nc3c1cccc3)cccc2.n1c(C)c(nc(C)c1C)C.n1c2c(nc3c1cccc3)cccc2.c12cccc3ccc4cccc(cc2)c4c13 |
| Title of publication | Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM) |
| Authors of publication | Dubey, Ritesh; Mir, Niyaz A.; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 102 - 107 |
| a | 9.034 ± 0.002 Å |
| b | 9.889 ± 0.002 Å |
| c | 14.505 ± 0.004 Å |
| α | 107.761 ± 0.008° |
| β | 101.019 ± 0.007° |
| γ | 91.432 ± 0.006° |
| Cell volume | 1206.5 ± 0.5 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 | 0.0956 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.145 |
| Weighted residual factors for all reflections included in the refinement | 0.1634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1545844.cif |
| 195747 | 2017-04-25 | cif/ Adding structures of 1545839, 1545840, 1545841, 1545842, 1545843, 1545844, 1545845, 1545846, 1545847, 1545848, 1545849, 1545850, 1545851, 1545852, 1545853, 1545854, 1545855, 1545856, 1545857 via cif-deposit CGI script. |
1545844.cif |
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Users of the data should acknowledge the original authors of the
structural data.