Crystallography Open Database

Information card for entry 2312388

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Structure parameters

Chemical name	Bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-\ 1,2,4-triazol-3-ato}iron(II)–methanol–chloroform (1/2/2)
Formula	C40 H40 Cl6 Fe N12 O6
Calculated formula	C40 H40 Cl6 Fe N12 O6
Title of publication	Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2).
Authors of publication	Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 10
Pages of publication	962 - 966
a	12.7195 ± 0.0009 Å
b	10.281 ± 0.003 Å
c	36.735 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4803.8 ± 1.5 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
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	0.159
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
289231 (current)	2024-01-31	cif/ hkl/ Adding structures of 2312388 via cif-deposit CGI script.	2312388.cif 2312388.hkl