Crystallography Open Database

Information card for entry 7708523

Preview

Coordinates	7708523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 F13 Fe2 O
Calculated formula	C33 H23 F13 Fe2 O
SMILES	[Fe]12345678([c]9(C(O)([c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%11[cH]%13[cH]%12%14)[cH]%10[cH]%15[cH]%16[cH]%17C%18%10)c%10ccc(cc%10)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[cH]1[cH]2[cH]3[cH]49)[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	7.3454 ± 0.0004 Å
b	9.8358 ± 0.0005 Å
c	21.9928 ± 0.001 Å
α	76.924 ± 0.004°
β	82.001 ± 0.004°
γ	76.922 ± 0.004°
Cell volume	1501.1 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7708523.cif