Crystallography Open Database

Information card for entry 4104925

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Coordinates	4104925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 F6 Fe O2 P
Calculated formula	C26 H17 F6 Fe O2 P
SMILES	[cH]12[cH]3[cH]([cH]4[cH]51)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1cc2cccc3C(=O)c4ccccc4c(c23)[o+]1.[P](F)(F)(F)(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	21.4729 ± 0.0011 Å
b	11.9441 ± 0.0008 Å
c	8.7948 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2255.6 ± 0.2 Å³
Cell temperature	273 ± 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	0.0414
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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