Crystallography Open Database

Information card for entry 4333732

Preview

Coordinates	4333732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cl2 Fe N5
Calculated formula	C27 H24 Cl2 Fe N5
SMILES	c12C3N4[Fe](Cl)(Cl)([n]5c(N=3)cc(cc5)C)[n]3c(N=C4c2cccc1)cc(cc3)C.c1(ccccc1)C
Title of publication	Iron(III) Complexes with Meridional Ligands as Functional Models of Intradiol-Cleaving Catechol Dioxygenases
Authors of publication	Tünde Váradi; József S. Pap; Michel Giorgi; László Párkányi; Tamás Csay; Gábor Speier; József Kaizer
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1559 - 1569
a	9.6965 ± 0.0014 Å
b	9.935 ± 0.0014 Å
c	13.7073 ± 0.0016 Å
α	101.168 ± 0.003°
β	92.163 ± 0.003°
γ	91.148 ± 0.003°
Cell volume	1294.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179440 (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 4/33/37.	4333732.cif
99536	2014-01-31	cif/ Adding structures of 4333732 via cif-deposit CGI script.	4333732.cif