Crystallography Open Database

Information card for entry 2242715

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Coordinates	2242715.cif
Structure factors	2242715.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-ethoxypropenide tetrafluoridoborate
Formula	C45 H41 B F4 Fe N10 O
Calculated formula	C45 H41 B F4 Fe N10 O
SMILES	[Fe]123([n]4c(ccc(c4)C)c4[n]1cc(cc4)C)([n]1c(ccc(c1)C)c1[n]2cc(cc1)C)[n]1c(ccc(c1)C)c1[n]3cc(cc1)C.[C-](C(=C(C#N)C#N)OCC)(C#N)C#N.[B](F)(F)(F)[F-]
Title of publication	Six tris(bipyridyl)iron(II) complexes with 2-substituted 1,1,3,3-tetracyanopropenide, perchlorate and tetrafluoridoborate anions; order <i>versus</i> disorder, hydrogen bonding and C—N···π interactions
Authors of publication	Addala, Abderezak; Setifi, Zouaoui; Morimoto, Yukio; Artetxe, Beñat; Matsumoto, Takashi; Gutiérrez-Zorrilla, Juan M.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1717 - 1726
a	11.5865 ± 0.0003 Å
b	25.5914 ± 0.0005 Å
c	14.4997 ± 0.0003 Å
α	90°
β	104.641 ± 0.003°
γ	90°
Cell volume	4159.77 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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