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Information card for entry 4037934
Preview
| Coordinates | 4037934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H44 N12 O2.5 Zn2 |
|---|---|
| Calculated formula | C62 H44 N12 O2.5 Zn2 |
| Title of publication | Rational Synthesis of 5,10-Diazaporphyrins via Nucleophilic Substitution Reactions of α,α'-Dibromotripyrrin and Dihydrogenation to Give 5,10-Diazachlorins. |
| Authors of publication | Umetani, Masataka; Kim, Gakhyun; Tanaka, Takayuki; Kim, Dongho; Osuka, Atsuhiro |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 6.9194 ± 0.0002 Å |
| b | 20.1673 ± 0.0005 Å |
| c | 20.3722 ± 0.0007 Å |
| α | 62.739 ± 0.003° |
| β | 85.551 ± 0.002° |
| γ | 87.33 ± 0.002° |
| Cell volume | 2519.28 ± 0.15 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248183 (current) | 2020-02-15 | cif/ Adding structures of 4037930, 4037931, 4037932, 4037933, 4037934, 4037935, 4037936 via cif-deposit CGI script. |
4037934.cif |
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Users of the data should acknowledge the original authors of the
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