Crystallography Open Database

Information card for entry 2244203

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Structure parameters

Chemical name	Bis{3-(3,5-dichlorophenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate
Formula	C34 H26 Cl4 Fe N12 O2
Calculated formula	C34 H26 Cl4 Fe N12 O2
SMILES	c12c3cccc4[n]3[Fe]35(n1nc(c1cc(cc(c1)Cl)Cl)n2)([n]1cccn41)n1c(c2cccc([n]32)n2ccc[n]52)nc(c2cc(cc(c2)Cl)Cl)n1.CO.CO
Title of publication	Crystal structure of bis{3-(3,5-dichlorophenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate
Authors of publication	Znovjyak, Kateryna; Seredyuk, Maksym; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	12
a	10.4669 ± 0.0006 Å
b	26.589 ± 0.0016 Å
c	12.8313 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3571 ± 0.4 Å³
Cell temperature	180 ± 0.14 K
Ambient diffraction temperature	180.15 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.1395
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
278948 (current)	2022-11-05	cif/ hkl/ Adding structures of 2244203 via cif-deposit CGI script.	2244203.cif 2244203.hkl