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Information card for entry 1558474
Preview
| Coordinates | 1558474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H32 N4 O |
|---|---|
| Calculated formula | C44 H32 N4 O |
| Title of publication | NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism. |
| Authors of publication | Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2020 |
| a | 8.7618 ± 0.0008 Å |
| b | 13.5724 ± 0.0011 Å |
| c | 14.6798 ± 0.001 Å |
| α | 74.067 ± 0.003° |
| β | 85.926 ± 0.002° |
| γ | 73.962 ± 0.002° |
| Cell volume | 1613.3 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253677 (current) | 2020-07-03 | cif/ Adding structures of 1558474 via cif-deposit CGI script. |
1558474.cif |
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