Crystallography Open Database

Information card for entry 2244200

Preview

Coordinates	2244200.cif
Structure factors	2244200.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate
Formula	C36 H32 Br2 Fe N12 O4
Calculated formula	C36 H32 Br2 Fe N12 O4
SMILES	Brc1c(OC)ccc(c2nn3[Fe]456([n]7n(ccc7)c7[n]4c(ccc7)c4n5nc(n4)c4ccc(OC)c(Br)c4)[n]4n(ccc4)c4[n]6c(ccc4)c3n2)c1.OC.OC
Title of publication	Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}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
Pages of publication	1138 - 1142
a	27.4318 ± 0.001 Å
b	12.6723 ± 0.0004 Å
c	10.6434 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3699.9 ± 0.2 Å³
Cell temperature	180 ± 0.14 K
Ambient diffraction temperature	180 ± 0.14 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
278876 (current)	2022-10-29	cif/ hkl/ Adding structures of 2244200 via cif-deposit CGI script.	2244200.cif 2244200.hkl