Crystallography Open Database

Information card for entry 4318990

Preview

Coordinates	4318990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H42 F12 N4 O3 Zn
Calculated formula	C54 H42 F12 N4 O3 Zn
SMILES	[Zn]123([OH]CC)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c(c5C(F)(F)F)C(F)(F)F)c1ccccc1)cc2)c1ccccc1)c(c3C(F)(F)F)C(F)(F)F)c1ccccc1)cc6)c1ccccc1.OCC.OCC
Title of publication	Synthesis, Crystal Structures, and Redox Potentials of 2,3,12,13-Tetrasubstituted 5,10,15,20-Tetraphenylporphyrin Zinc(II) Complexes
Authors of publication	Yuichi Terazono; Brian O. Patrick; David H. Dolphin
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6703 - 6710
a	12.0428 ± 0.0011 Å
b	13.275 ± 0.002 Å
c	16.909 ± 0.002 Å
α	96.951 ± 0.005°
β	108.124 ± 0.002°
γ	107.354 ± 0.002°
Cell volume	2383.1 ± 0.5 Å³
Cell temperature	180.2 K
Ambient diffraction temperature	180.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0993
Weighted residual factors for all reflections	0.0907
Goodness-of-fit parameter for all reflections	1.841
Goodness-of-fit parameter for all reflections included in the refinement	1.84
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4318990.html