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Information card for entry 7227252
Preview
| Coordinates | 7227252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N4 O2 |
|---|---|
| Calculated formula | C18 H18 N4 O2 |
| SMILES | CN1[C@H](C(=Nc2c1cccc2)C1=Nc2ccccc2N(C)[C@@H]1O)O |
| Title of publication | A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication. |
| Authors of publication | Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 6981 - 6988 |
| a | 5.8457 ± 0.0006 Å |
| b | 13.5935 ± 0.0014 Å |
| c | 9.8497 ± 0.0011 Å |
| α | 90° |
| β | 98.476 ± 0.009° |
| γ | 90° |
| Cell volume | 774.14 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 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 | 0.0558 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| 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. |
7227252.cif |
| 195185 | 2017-04-05 | cif/ Updating files of 7227252, 7227253, 7227254, 7227255 Original log message: Adding full bibliography for 7227252--7227255.cif. |
7227252.cif |
| 189024 | 2016-12-09 | cif/ Adding structures of 7227252, 7227253, 7227254, 7227255 via cif-deposit CGI script. |
7227252.cif |
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Users of the data should acknowledge the original authors of the
structural data.