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Information card for entry 7240210
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| Coordinates | 7240210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Acridine bis(2-Methyl-5-(propan-2-yl)phenol) |
|---|---|
| Formula | C33 H37 N O2 |
| Calculated formula | C33 H37 N O2 |
| SMILES | Oc1cc(ccc1C)C(C)C.Oc1cc(ccc1C)C(C)C.n1c2c(cc3c1cccc3)cccc2 |
| Title of publication | Systematic coformer contribution to cocrystal stabilization: energy and packing trends |
| Authors of publication | Mazzeo, Paolo Pio; Canossa, Stefano; Carraro, Claudia; Pelagatti, Paolo; Bacchi, Alessia |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 9.5596 ± 0.0004 Å |
| b | 34.5438 ± 0.001 Å |
| c | 9.0322 ± 0.0003 Å |
| α | 90° |
| β | 113.902 ± 0.005° |
| γ | 90° |
| Cell volume | 2726.9 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0896 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249770 (current) | 2020-03-27 | cif/ Adding structures of 7240210, 7240211 via cif-deposit CGI script. |
7240210.cif |
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Users of the data should acknowledge the original authors of the
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