Crystallography Open Database

Information card for entry 4328991

Preview

Structure parameters

Formula	C24 H72 B2 Co F8 N12 O4 P4
Calculated formula	C24 H72 B2 Co F8 N12 O4 P4
SMILES	[Co]([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[O]=P(N(C)C)(N(C)C)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Simplest Homoleptic Metal-Centered Tetrahedrons, [M(OH2)4]2+, in 1-Ethyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid (M = Co, Ni, Cu)
Authors of publication	Koichiro Takao; Yurina Tone; Christoph Hennig; Shohei Inoue; Taro Tsubomura
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4850 - 4854
a	20.74 ± 0.03 Å
b	17.03 ± 0.03 Å
c	25.84 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	9127 ± 3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.2939
Goodness-of-fit parameter for all reflections included in the refinement	1.32
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328991.cif
179392	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328991.cif
78031	2013-04-01	cif/ Adding structures of 4328991 via cif-deposit CGI script.	4328991.cif