Crystallography Open Database

Information card for entry 4104921

Preview

Coordinates	4104921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H17 F6 Fe N O6 S2
Calculated formula	C28 H17 F6 Fe N O6 S2
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1[o+]c2c3c(c1)cccc3C(=O)c1ccccc21.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	Counterion-Dependent Valence Tautomerization of Ferrocenyl-Conjugated Pyrylium Salts
Authors of publication	Mio Kondo; Maai Uchikawa; Kosuke Namiki; Wen-Wei Zhang; Shoko Kume; Eiji Nishibori; Hiroyuki Suwa; Shinobu Aoyagi; Makoto Sakata; Masaki Murata; Yoshio Kobayashi; Hiroshi Nishihara
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12112 - 12124
a	11.535 ± 0.003 Å
b	10.241 ± 0.003 Å
c	23.567 ± 0.007 Å
α	90°
β	101.126 ± 0.0011°
γ	90°
Cell volume	2731.6 ± 1.3 Å³
Cell temperature	273 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104921.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104921.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104921.cif
30029	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104921 via cif-deposit CGI script.	4104921.cif