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Information card for entry 7120812
Preview
| Coordinates | 7120812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 N4 |
|---|---|
| Calculated formula | C26 H22 N4 |
| SMILES | n1c2c3[nH]c(cc3)C3=C(c4nc(=c5[nH]c(cc5)=C5C(=c1cc2)CCC5)cc4)CCC3 |
| 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 | 6.516 ± 0.0008 Å |
| b | 14.1444 ± 0.0019 Å |
| c | 20.123 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1854.6 ± 0.4 Å3 |
| Cell temperature | 103 ± 0.2 K |
| Ambient diffraction temperature | 103 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0873 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| 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. |
7120812.cif |
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Users of the data should acknowledge the original authors of the
structural data.