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Information card for entry 4516291
Preview
| Coordinates | 4516291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H42 B2 N2 O4 |
|---|---|
| Calculated formula | C58 H42 B2 N2 O4 |
| SMILES | [B]1(c2ccccc2)([n]2ccc(cc2)/C=C/c2cc[n]([B]3(c4ccccc4)Oc4c(O3)cc3c(c4)cccc3)cc2)Oc2cc3c(cc2O1)cccc3.c1c2c(ccc1)cc1ccccc1c2 |
| 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 | 7.3455 ± 0.0003 Å |
| b | 20.4878 ± 0.0009 Å |
| c | 14.8292 ± 0.0007 Å |
| α | 90° |
| β | 103.606 ± 0.001° |
| γ | 90° |
| Cell volume | 2169.06 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0769 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4516291.cif |
| 231228 | 2019-11-22 | cif/ Adding structures of 4516291 via cif-deposit CGI script. |
4516291.cif |
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Users of the data should acknowledge the original authors of the
structural data.