Crystallography Open Database

Information card for entry 4331530

Preview

Coordinates	4331530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 As Cl3 F6 N S3
Calculated formula	C2 As Cl3 F6 N S3
Title of publication	Toward a More General Synthetic Route to Paramagnetic Solids Containing RCNSSS•+Radical Cations. A Structure−Property Correlation for RCNSSS•+(R = F5C2, Cl3C)
Authors of publication	Decken, Andreas; Mattar, Saba M.; Passmore, Jack; Shuvaev, Konstantin V.; Thompson, Laurence K.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	10
Pages of publication	3878 - 3886
a	8.7769 ± 0.0009 Å
b	11.8319 ± 0.0011 Å
c	22.826 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2370.4 ± 0.4 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179418 (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 4/33/15.	4331530.cif
97686	2014-01-29	cif/ Adding structures of 4331530 via cif-deposit CGI script.	4331530.cif