Crystallography Open Database

Information card for entry 4116099

Preview

Coordinates	4116099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Cl Fe N4 O7
Calculated formula	C24 H18 Cl Fe N4 O7
SMILES	[Fe]1234(Oc5ccccc5[N]1=Cc1[n]2cccc1)Oc1ccccc1[N]3=Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-].O
Title of publication	First Observation of Light-Induced Excited Spin State Trapping for an Iron(III) Complex
Authors of publication	Shinya Hayami; Zhong-ze Gu; Motoo Shiro; Yasuaki Einaga; Akira Fujishima; Osamu Sato
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	7126 - 7127
a	10.947 ± 0.006 Å
b	11.741 ± 0.006 Å
c	10.054 ± 0.005 Å
α	107.12 ± 0.03°
β	91.96 ± 0.01°
γ	80.51 ± 0.03°
Cell volume	1217.9 ± 1.1 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.183
Diffraction radiation wavelength	0.7107 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.	4116099.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116099.cif
70676	2013-01-03	cif/ Adding structures of 4116099 via cif-deposit CGI script.	4116099.cif