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Information card for entry 1558473
Preview
| Coordinates | 1558473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H38 N4 |
|---|---|
| Calculated formula | C48 H37.48 N4 |
| 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 | 14.3901 ± 0.0005 Å |
| b | 8.4196 ± 0.0003 Å |
| c | 15.7484 ± 0.0006 Å |
| α | 90° |
| β | 95.333 ± 0.003° |
| γ | 90° |
| Cell volume | 1899.8 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1622 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253676 (current) | 2020-07-03 | cif/ Adding structures of 1558473 via cif-deposit CGI script. |
1558473.cif |
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