Crystallography Open Database

Information card for entry 4114206

Preview

Coordinates	4114206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H8 Cu F20 N4
Calculated formula	C44 H8 Cu F20 N4
SMILES	c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Cu]([n]78)(n56)[n]34)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Control of Cu(II) and Cu(III) States in N-Confused Porphyrin by Protonation/Deprotonation at the Peripheral Nitrogen
Authors of publication	Hiromitsu Maeda; Yuichi Ishikawa; Tomoyuki Matsuda; Atsuhiro Osuka; Hiroyuki Furuta
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11822 - 11823
a	20.0878 ± 0.001 Å
b	20.0878 ± 0.001 Å
c	23.882 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8345.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114206.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114206.cif
67491	2012-09-27	cif/ Adding structures of 4114206 via cif-deposit CGI script.	4114206.cif