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Information card for entry 7224989
Preview
| Coordinates | 7224989.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 N6 |
|---|---|
| Calculated formula | C28 H18 N6 |
| SMILES | C1#Cc2c(cccc2)/N=N/Nc2c(C#Cc3c(cccc3)/N=N/Nc3c1cccc3)cccc2 |
| Title of publication | Polymorphism in an 18-membered macrocycle: an energetic and topological approach to understand the supramolecular structure |
| Authors of publication | Martins, Marcos A. P.; Hörner, Manfredo; Beck, Johannes; Tier, Aniele Z.; Belladona, Andrei L.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Frizzo, Clarissa P. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 3866 |
| a | 11.8253 ± 0.0014 Å |
| b | 6.2971 ± 0.0005 Å |
| c | 15.069 ± 0.002 Å |
| α | 90° |
| β | 100.9 ± 0.005° |
| γ | 90° |
| Cell volume | 1101.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1892 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1811 |
| Weighted residual factors for all reflections included in the refinement | 0.2376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| 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. |
7224989.cif |
| 185242 | 2016-08-07 | cif/ Updating files of 7224988, 7224989 Original log message: Adding full bibliography for 7224988--7224989.cif. |
7224989.cif |
| 182328 | 2016-04-28 | cif/ Adding structures of 7224988, 7224989 via cif-deposit CGI script. |
7224989.cif |
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Users of the data should acknowledge the original authors of the
structural data.