Crystallography Open Database

Information card for entry 4114574

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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	13.121 ± 0.003 Å
b	9.954 ± 0.003 Å
c	17.163 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2241.6 ± 1 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	0.0843
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114574.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114574.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114574.cif
67904	2012-10-08	cif/ Adding structures of 4114574 via cif-deposit CGI script.	4114574.cif