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Information card for entry 7224988
Preview
| Coordinates | 7224988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H18 N6 |
|---|---|
| Calculated formula | C28 H18 N6 |
| SMILES | c12ccccc1C#Cc1c(cccc1)N/N=N/c1c(C#Cc3c(cccc3)N/N=N/2)cccc1 |
| 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 | 31.5821 ± 0.0012 Å |
| b | 31.5821 ± 0.0012 Å |
| c | 5.8362 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5041.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1191 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.713 |
| 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. |
7224988.cif |
| 185242 | 2016-08-07 | cif/ Updating files of 7224988, 7224989 Original log message: Adding full bibliography for 7224988--7224989.cif. |
7224988.cif |
| 182328 | 2016-04-28 | cif/ Adding structures of 7224988, 7224989 via cif-deposit CGI script. |
7224988.cif |
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Users of the data should acknowledge the original authors of the
structural data.