Crystallography Open Database

Information card for entry 8105686

Preview

Coordinates	8105686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl Fe N2 O4
Calculated formula	C22 H18 Cl Fe N2 O4
SMILES	[Fe]123(Cl)Oc4c(ccc(OC)c4)C=[N]2c2ccccc2[N]3=Cc2c(O1)cc(OC)cc2
Title of publication	Crystal structure of chlorido-(6,6′-((1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(3-methoxyphenolato)-κ4 O,N,N′,O′)iron(III), C22H18ClN2FeO4
Authors of publication	Cuihong, Zhang; Yuan, Ge; Xiaoping, Huo; Liguo, Yang; Xin, Li; Zongcheng, Miao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	3
Pages of publication	475 - 476
a	7.0779 ± 0.0006 Å
b	19.0203 ± 0.0016 Å
c	14.7233 ± 0.0012 Å
α	90°
β	103.157 ± 0.001°
γ	90°
Cell volume	1930.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
276762 (current)	2022-07-11	cif/ Adding structures of 8105686 via cif-deposit CGI script.	8105686.cif