Crystallography Open Database

Information card for entry 4114573

Preview

Coordinates	4114573.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(phen)2(NCS)2
Formula	C13 H8 Fe0.5 N3 S
Calculated formula	C13 H8 Fe0.5 N3 S
Title of publication	Structural Characterization of a Photoinduced Molecular Switch
Authors of publication	Mathieu Marchivie; Philippe Guionneau; Judith A. K. Howard; Guillaume Chastanet; Jean-François Létard; Andres E. Goeta; Daniel Chasseau
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	194 - 195
a	12.781 ± 0.005 Å
b	10.073 ± 0.004 Å
c	17.227 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2217.9 ± 1.5 Å³
Cell temperature	30 ± 2 K
Ambient diffraction temperature	30 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114573.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114573.cif
67903	2012-10-08	cif/ Adding structures of 4114573 via cif-deposit CGI script.	4114573.cif