Crystallography Open Database

Information card for entry 2242852

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Structure parameters

Chemical name	Tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine}iron(II) bis(hexafluoridophosphate)
Formula	C27 H41 F12 Fe N10 O3 P2
Calculated formula	C27 H41 F12 Fe N10 O3 P2
SMILES	[Fe]12345[n]6ccn(CCOC)c6C=[N]1CCN(CC[N]3=Cc1[n]4ccn1CCOC)CC[N]2=Cc1[n]5ccn1CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Crystal structure and magnetic properties of (tris{4-[1-(2-methoxyethyl)imidazol-2-yl]-3-azabut-3-enyl}amine)iron(II) bis(hexafluoridophosphate)
Authors of publication	Znovjyak, Kateryna; Fritsky, Igor O.; Golenya, Iryna A.; Sliva, Tatiana Y.; Haukka, Matti
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	3
Pages of publication	358 - 361
a	15.82801 ± 0.00019 Å
b	14.36708 ± 0.00015 Å
c	17.421 ± 0.0002 Å
α	90°
β	112.078 ± 0.0013°
γ	90°
Cell volume	3671.09 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213621 (current)	2019-02-13	cif/ hkl/ Adding structures of 2242852 via cif-deposit CGI script.	2242852.cif 2242852.hkl