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Information card for entry 4516292
Preview
| Coordinates | 4516292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H44 B2 N2 O6 |
|---|---|
| Calculated formula | C50 H44 B2 N2 O6 |
| Title of publication | Selective Isolation of Polycyclic Aromatic Hydrocarbons by Self-Assembly of a Tunable N→ B Clathrate |
| Authors of publication | Herrera-España, Angel D.; Campillo-Alvarado, Gonzalo; Román-Bravo, Perla; Herrera-Ruiz, Dea; Höpfl, Herbert; Morales-Rojas, Hugo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1572 |
| a | 9.0771 ± 0.0003 Å |
| b | 10.8773 ± 0.0003 Å |
| c | 11.3414 ± 0.0004 Å |
| α | 77.924 ± 0.001° |
| β | 81.078 ± 0.001° |
| γ | 76.833 ± 0.001° |
| Cell volume | 1059.41 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516292.cif |
| 231229 | 2019-11-22 | cif/ Adding structures of 4516292 via cif-deposit CGI script. |
4516292.cif |
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Users of the data should acknowledge the original authors of the
structural data.