Crystallography Open Database

Information card for entry 4088029

Preview

Coordinates	4088029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 Cl2 Fe
Calculated formula	C10 H8 Cl2 Fe
SMILES	[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cl)Cl
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	13.5151 ± 0.0009 Å
b	7.3764 ± 0.0004 Å
c	9.7375 ± 0.0007 Å
α	90°
β	110.152 ± 0.008°
γ	90°
Cell volume	911.33 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.02
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	4088029.cif