Crystallography Open Database

Information card for entry 4088028

Preview

Coordinates	4088028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 F2 Fe
Calculated formula	C10 H8 F2 Fe
SMILES	[Fe]12345678([c]9(F)[cH]1[cH]2[cH]3[cH]49)[c]1(F)[cH]5[cH]6[cH]7[cH]81
Title of publication	The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes
Authors of publication	Inkpen, Michael S.; Du, Shuoren; Hildebrand, Mariana; White, Andrew J. P.; Harrison, Nicholas M.; Albrecht, Tim; Long, Nicholas J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5461
a	6.86 ± 0.0004 Å
b	10.6829 ± 0.0005 Å
c	11.3933 ± 0.0006 Å
α	90°
β	106.195 ± 0.005°
γ	90°
Cell volume	801.82 ± 0.08 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
237225 (current)	2019-11-24	cif/ Adding structures of 4088027, 4088028, 4088029, 4088030 via cif-deposit CGI script.	4088028.cif