Crystallography Open Database

Information card for entry 4337019

Preview

Coordinates	4337019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Fe S10
Calculated formula	C20 H14 Fe S10
Title of publication	Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d and π Spins on Ferrocene-Tetrathiafulvalene Hybrids
Authors of publication	Tetsuro Kusamoto; Hiroshi Nishihara; Reizo Kato
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13809 - 13811
a	7.651 ± 0.002 Å
b	15.821 ± 0.004 Å
c	19.096 ± 0.004 Å
α	94.046 ± 0.004°
β	93.837 ± 0.004°
γ	93.571 ± 0.005°
Cell volume	2295.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337019.cif
103085	2014-02-25	cif/ Adding structures of 4337019 via cif-deposit CGI script.	4337019.cif