Crystallography Open Database

Information card for entry 2244196

Preview

Coordinates	2244196.cif
Structure factors	2244196.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{3-(3,4-dimethylphenyl)-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	C38 H38 Fe N12 O2
Calculated formula	C38 H38 Fe N12 O2
SMILES	c1(ccc(c(c1)C)C)c1nn2c(c3cccc4[n]3[Fe]352([n]2cccn42)n2nc(c4ccc(c(c4)C)C)nc2c2cccc([n]32)n2ccc[n]52)n1.CO.CO
Title of publication	Crystal structure of bis{3-(3,4-dimethylphenyl)-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; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	11
a	12.6854 ± 0.001 Å
b	26.315 ± 0.002 Å
c	10.6511 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3555.5 ± 0.5 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
278544 (current)	2022-10-12	cif/ hkl/ Adding structures of 2244196 via cif-deposit CGI script.	2244196.cif 2244196.hkl