Crystallography Open Database

Information card for entry 8105934

Preview

Coordinates	8105934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H43 Fe2 N5 O10
Calculated formula	C47 H43 Fe2 N5 O10
SMILES	[Fe]123([N](c4c([N]1=Cc1ccc(OC)cc1O2)cccc4)=Cc1c(O3)cc(OC)cc1)O[Fe]123Oc4c(C=[N]1c1c([N]3=Cc3ccc(OC)cc3O2)cccc1)ccc(OC)c4.N(C)(C)C=O
Title of publication	Crystal structure of (μ2-oxido)-bis(N,N′-o-phenylenebis(salicylideneiminato))diiron(III) — N,N′-dimethylformamide, C47H43Fe2N4O9
Authors of publication	Ya, Li; Xiangqing, Fang; Junyi, Liu; Chi, Dong; Liguo, Yang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1051 - 1053
a	24.6961 ± 0.0008 Å
b	14.0952 ± 0.0005 Å
c	24.696 Å
α	90°
β	90°
γ	90°
Cell volume	8596.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
278701 (current)	2022-10-21	cif/ Adding structures of 8105934 via cif-deposit CGI script.	8105934.cif