Crystallography Open Database

Information card for entry 4104922

Preview

Coordinates	4104922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 B F4 Fe O2
Calculated formula	C26 H17 B F4 Fe O2
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	20.936 ± 0.004 Å
b	11.511 ± 0.002 Å
c	8.5179 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2052.8 ± 0.6 Å³
Cell temperature	113 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104922.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104922.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104922.cif
30031	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104922 via cif-deposit CGI script.	4104922.cif