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Information card for entry 4003286
Preview
| Coordinates | 4003286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 N2 O |
|---|---|
| Calculated formula | C32 H22 N2 O |
| SMILES | Oc1c2ccccc2c(c2ccccc12)c1c2ccccc2nc2ccccc12.n1ccccc1 |
| Title of publication | Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework |
| Authors of publication | Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 5847 |
| a | 8.804 ± 0.002 Å |
| b | 9.4013 ± 0.0018 Å |
| c | 14.585 ± 0.004 Å |
| α | 72.697 ± 0.011° |
| β | 86.345 ± 0.016° |
| γ | 72.304 ± 0.014° |
| Cell volume | 1097.5 ± 0.5 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.1224 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003286.cif |
| 231490 | 2019-11-22 | cif/ Adding structures of 4003286 via cif-deposit CGI script. |
4003286.cif |
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Users of the data should acknowledge the original authors of the
structural data.