Crystallography Open Database

Information card for entry 7708521

Preview

Coordinates	7708521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 F6 Fe2 O
Calculated formula	C29 H22 F6 Fe2 O
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(O)([c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Five Shades of Green: Substituent Influence on the (Spectro-) Electrochemical Properties of Diferrocenylphenyl Methylium Dyes
Authors of publication	Casper, Larissa Alina; Ebel, Viktoria; Linseis, Michael; Winter, Rainer
Journal of publication	Dalton Transactions
Year of publication	2021
a	15.9862 ± 0.0005 Å
b	40.2342 ± 0.0008 Å
c	14.6279 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9408.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
269806 (current)	2021-10-07	cif/ Adding structures of 7708519, 7708520, 7708521, 7708522, 7708523, 7708524, 7708525, 7708526 via cif-deposit CGI script.	7708521.cif