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Information card for entry 1558472
Preview
| Coordinates | 1558472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H44 N6 O2 |
|---|---|
| Calculated formula | C50 H44 N6 O2 |
| 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 | 12.6211 ± 0.0012 Å |
| b | 13.1779 ± 0.0016 Å |
| c | 13.5455 ± 0.0018 Å |
| α | 98.691 ± 0.005° |
| β | 116.169 ± 0.005° |
| γ | 92.716 ± 0.003° |
| Cell volume | 1982.2 ± 0.4 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 | 0.1447 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253675 (current) | 2020-07-03 | cif/ Adding structures of 1558472 via cif-deposit CGI script. |
1558472.cif |
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