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Information card for entry 7120394
Preview
| Coordinates | 7120394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H28 N4 |
|---|---|
| Calculated formula | C44 H28 N4 |
| SMILES | n1c(cccc1)C#Cc1cc2c(cc1CCc1cc(c(cc1C#Cc1ncccc1)CC2)C#Cc1ncccc1)C#Cc1ncccc1 |
| Title of publication | A silver(i)-induced higher-ordered structure based on planar chiral tetrasubstituted [2.2]paracyclophane |
| Authors of publication | Gon, Masayuki; Morisaki, Yasuhiro; Chujo, Yoshiki |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 9.6882 ± 0.0006 Å |
| b | 13.1119 ± 0.0009 Å |
| c | 13.3082 ± 0.0008 Å |
| α | 108.885 ± 0.008° |
| β | 94.201 ± 0.007° |
| γ | 99.04 ± 0.007° |
| Cell volume | 1565.7 ± 0.2 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120394.cif |
| 198558 | 2017-07-08 | cif/ Adding structures of 7120394, 7120395 via cif-deposit CGI script. |
7120394.cif |
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Users of the data should acknowledge the original authors of the
structural data.