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Information card for entry 4038854
Preview
| Coordinates | 4038854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H80 Cl2 N4 O4 |
|---|---|
| Calculated formula | C85 H80 Cl2 N4 O4 |
| Title of publication | Selective Convergence to Atropisomers of a Porphyrin Derivative Having Bulky Substituents at the Periphery. |
| Authors of publication | Ishizuka, Tomoya; Tanaka, Shogo; Uchida, Sayaka; Wei, Lianyu; Kojima, Takahiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 13.151 ± 0.002 Å |
| b | 18.373 ± 0.003 Å |
| c | 29.23 ± 0.005 Å |
| α | 90° |
| β | 97.522 ± 0.002° |
| γ | 90° |
| Cell volume | 7002 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1914 |
| Residual factor for significantly intense reflections | 0.0965 |
| Weighted residual factors for significantly intense reflections | 0.2307 |
| Weighted residual factors for all reflections included in the refinement | 0.2791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256900 (current) | 2020-10-02 | cif/ Adding structures of 4038853, 4038854, 4038855, 4038856, 4038857, 4038858 via cif-deposit CGI script. |
4038854.cif |
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Users of the data should acknowledge the original authors of the
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