Crystallography Open Database

Information card for entry 4337021

Preview

Coordinates	4337021.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H12 B2 Cl2 F14 Fe S8 Se0
Calculated formula	C24.338 H10.892 B2 Cl2.002 F14 Fe S8
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	18.973 ± 0.007 Å
b	7.612 ± 0.002 Å
c	25.295 ± 0.009 Å
α	90°
β	111.051 ± 0.005°
γ	90°
Cell volume	3409 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1448
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.2177
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179473 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337021.cif
103087	2014-02-25	cif/ Adding structures of 4337021 via cif-deposit CGI script.	4337021.cif