Information card for entry 2018413
Chemical name |
5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20- tris(pentafluorophenyl)porphyrin |
Formula |
C48 H20 F19 N4 O3 P |
Calculated formula |
C48 H20 F19 N4 O3 P |
SMILES |
P(=O)(OCC)(OCC)c1c(F)c(F)c(C2=c3nc(C(=c4[nH]c(=C(c5nc(=C(c6[nH]c2cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c1F |
Title of publication |
5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin |
Authors of publication |
Pereira, Carla F.; Fernandes, José A.; Rodrigues, João M. M.; Vilela, Sérgio M. F.; Tomé, João P. C.; Almeida Paz, Filipe A. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2012 |
Journal volume |
68 |
Journal issue |
3 |
Pages of publication |
o104 - o107 |
a |
15.53 ± 0.002 Å |
b |
11.2539 ± 0.0017 Å |
c |
26.375 ± 0.003 Å |
α |
90° |
β |
100.024 ± 0.009° |
γ |
90° |
Cell volume |
4539.3 ± 1 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
6 |
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 |
0.1976 |
Residual factor for significantly intense reflections |
0.0844 |
Weighted residual factors for significantly intense reflections |
0.1996 |
Weighted residual factors for all reflections included in the refinement |
0.2714 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.99 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2018413.html