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Information card for entry 7120813
Preview
| Coordinates | 7120813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 N4 |
|---|---|
| Calculated formula | C28 H26 N4 |
| SMILES | c12ccc(c3ccc(=C4C(=c5ccc(=c6ccc(C7=C2CCCC7)n6)[nH]5)CCCC4)n3)[nH]1 |
| Title of publication | First synthesis of meso-dicycloalkylporphycenes: ring strain effects on structural and optical properties of isomeric porphyrins |
| Authors of publication | Ono, Toshikazu; Koga, Daiki; Yoza, Kenji; Hisaeda, Yoshio |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 4.8312 ± 0.0012 Å |
| b | 9.604 ± 0.002 Å |
| c | 11.229 ± 0.003 Å |
| α | 82.626 ± 0.004° |
| β | 81.11 ± 0.004° |
| γ | 80.418 ± 0.004° |
| Cell volume | 504.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1292 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202285 (current) | 2017-10-25 | cif/ Adding structures of 7120812, 7120813 via cif-deposit CGI script. |
7120813.cif |
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Users of the data should acknowledge the original authors of the
structural data.