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Information card for entry 7222064
Preview
| Coordinates | 7222064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O2 |
|---|---|
| Calculated formula | C19 H16 N2 O2 |
| SMILES | Oc1c(c(O)ccc1)C.n1c2c3ncccc3ccc2ccc1 |
| Title of publication | Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol |
| Authors of publication | Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 41 |
| Pages of publication | 7866 |
| a | 7.9 ± 0.004 Å |
| b | 22.159 ± 0.011 Å |
| c | 8.964 ± 0.005 Å |
| α | 90° |
| β | 106.54 ± 0.005° |
| γ | 90° |
| Cell volume | 1504.3 ± 1.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1366 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7222064.cif |
| 171043 | 2015-12-09 | cif/ Updating files of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 Original log message: Adding full bibliography for 7222059--7222080.cif. |
7222064.cif |
| 155836 | 2015-09-10 | cif/ Adding structures of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 via cif-deposit CGI script. |
7222064.cif |
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Users of the data should acknowledge the original authors of the
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