Crystallography Open Database

Information card for entry 4349566

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Structure parameters

Common name	2b
Chemical name	2b
Formula	C32 H41 B2 F8 Fe N7 O4
Calculated formula	C32 H41 B2 F8 Fe N7 O4
SMILES	[Fe]1234([N]5C(C)(C)COC=5c5[n]1c(ccc5)C1OCC([N]2=1)(C)C)[N]1C(C)(C)COC=1c1[n]3c(ccc1)C1OCC([N]4=1)(C)C.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Spin transitions in a series of [Fe(pybox)2]2+ complexes modulated by ligand structures, counter anions, and solvents
Authors of publication	Zhu, Yuan-Yuan; Li, Hong-Qing; Ding, Zhong-Yu; Lü, Xiao-Jin; Zhao, Liang; Meng, Yin-Shan; Liu, Tao; Gao, Song
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1624
a	16.918 ± 0.003 Å
b	18.982 ± 0.004 Å
c	23.007 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7388 ± 3 Å³
Cell temperature	153.15 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.264
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349566.cif
234891	2019-11-23	cif/ Adding structures of 4349565, 4349566, 4349567, 4349568, 4349569, 4349570, 4349571, 4349572, 4349573, 4349574, 4349575, 4349576, 4349577 via cif-deposit CGI script.	4349566.cif