Crystallography Open Database

Information card for entry 2242716

Preview

Coordinates	2242716.cif
Structure factors	2242716.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-(ethylsufanyl)propenide tetrafluoridoborate
Formula	C45 H41 B F4 Fe N10 S
Calculated formula	C45 H41 B F4 Fe N10 S
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)SCC)(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	11.6027 ± 0.0005 Å
b	25.0774 ± 0.001 Å
c	14.7438 ± 0.0006 Å
α	90°
β	104.211 ± 0.002°
γ	90°
Cell volume	4158.7 ± 0.3 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	0.0399
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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