Crystallography Open Database

Information card for entry 7712689

Preview

Coordinates	7712689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H39 B F30 Fe S
Calculated formula	C67 H39 B F30 Fe S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1c(C)c(C)c(c(C)c1C)c1c2ccc(C(F)(F)F)cc2[s+]c2c1ccc(c2)C(F)(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Linker Permethylation as a Means to Foster Valence Tautomerism and Thwart Dimerization in Ferrocenyl-Triarylmethylium Cations
Authors of publication	Nau, Moritz; Casper, Larissa Alina; Haug, Gernot; Linseis, Michael; Demeshko, Serhiy; Winter, Rainer R.F.
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.9778 ± 0.0003 Å
b	12.5044 ± 0.0003 Å
c	21.108 ± 0.0006 Å
α	80.916 ± 0.002°
β	75.471 ± 0.002°
γ	85.239 ± 0.002°
Cell volume	3018.86 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
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
282099 (current)	2023-03-29	cif/ Adding structures of 7712689 via cif-deposit CGI script.	7712689.cif