Information card for entry 1558472
| 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 |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/1558472.html
