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Information card for entry 7245261
Preview
| Coordinates | 7245261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H37 N3 O4 |
|---|---|
| Calculated formula | C35 H37 N3 O4 |
| SMILES | Oc1cc2cc(O)ccc2cc1.n1c2c(cc3c1cccc3)cccc2.O1CCOCC1.n1c(c(nc(c1C)C)C)C |
| Title of publication | Ternary and quaternary cocrystals of 2,7-dihydroxynaphthalene: systematic design with a large synthon module |
| Authors of publication | Ahsan, Mollah Rohan; Mukherjee, Arijit |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 9.1627 ± 0.0001 Å |
| b | 21.5531 ± 0.0003 Å |
| c | 29.7885 ± 0.0004 Å |
| α | 90° |
| β | 92.713 ± 0.001° |
| γ | 90° |
| Cell volume | 5876.18 ± 0.13 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277074 (current) | 2022-08-05 | cif/ Adding structures of 7245258, 7245259, 7245260, 7245261, 7245262, 7245263, 7245264, 7245265, 7245266, 7245267 via cif-deposit CGI script. |
7245261.cif |
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Users of the data should acknowledge the original authors of the
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