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Information card for entry 7227067
Preview
| Coordinates | 7227067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 N2 O3 |
|---|---|
| Calculated formula | C18 H16 N2 O3 |
| SMILES | c12c(ccnc1cccc2)C=NO.c1(c(cccc1)C)C(=O)O |
| Title of publication | Quaternary and senary sub-assemblies in cocrystals and salts of quinoline-4-carbaldoxime with aromatic carboxylic acids |
| Authors of publication | Tarai, Arup; Baruah, Jubaraj B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 47 |
| Pages of publication | 9095 |
| a | 3.9318 ± 0.0005 Å |
| b | 11.7049 ± 0.0015 Å |
| c | 16.914 ± 0.002 Å |
| α | 99.084 ± 0.008° |
| β | 94.248 ± 0.008° |
| γ | 94.176 ± 0.008° |
| Cell volume | 763.7 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1602 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
7227067.cif |
| 190091 | 2017-01-09 | cif/ Updating files of 7227063, 7227064, 7227065, 7227066, 7227067, 7227068, 7227069 Original log message: Adding full bibliography for 7227063--7227069.cif. |
7227067.cif |
| 188390 | 2016-11-11 | cif/ Adding structures of 7227063, 7227064, 7227065, 7227066, 7227067, 7227068, 7227069 via cif-deposit CGI script. |
7227067.cif |
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Users of the data should acknowledge the original authors of the
structural data.