Crystallography Open Database

Information card for entry 2242714

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Coordinates	2242714.cif
Structure factors	2242714.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(5,5'-dimethyl-2,2'-bipyridine)iron(II) 1,1,3,3-tetracyano-2-methoxypropenide tetrafluoridoborate ethanol 0.926-solvate
Formula	C45.85 H44.56 B F4 Fe N10 O1.93
Calculated formula	C45.852 H44.556 B F4 Fe N10 O1.926
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	11.6979 ± 0.0004 Å
b	25.7716 ± 0.0007 Å
c	14.1055 ± 0.0004 Å
α	90°
β	100.444 ± 0.003°
γ	90°
Cell volume	4182 ± 0.2 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	0.0993
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211856 (current)	2018-11-08	cif/ hkl/ Adding structures of 2242712, 2242713, 2242714, 2242715, 2242716, 2242717 via cif-deposit CGI script.	2242714.cif 2242714.hkl