Crystallography Open Database

Information card for entry 1563668

Preview

Coordinates	1563668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H104 Fe2 N4 O4
Calculated formula	C82 H104 Fe2 N4 O4
SMILES	c12c3cc(cc1c1c(c4c2c(c2c3O[Fe]3([N](c5c(cccc5C(C)C)C(C)C)=C(C)C=C(N3c3c(cccc3C(C)C)C(C)C)C)O2)cc(c4)C(C)(C)C)O[Fe]2([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N2c2c(cccc2C(C)C)C(C)C)C)O1)C(C)(C)C
Title of publication	A high-spin diradical dianion and its bridged chemically switchable single-molecule magnet
Authors of publication	Cui, Haiyan; Hu, Zhaobo; Chen, Chao; Ruan, Huapeng; Fang, Yong; Zhang, Li; Zhao, Yue; Tan, Gengwen; Song, You; Wang, Xinping
Journal of publication	Chemical Science
Year of publication	2021
a	12.9263 ± 0.0005 Å
b	18.6784 ± 0.0006 Å
c	19.8163 ± 0.0007 Å
α	90°
β	100.993 ± 0.002°
γ	90°
Cell volume	4696.7 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0739
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266646 (current)	2021-06-24	cif/ Adding structures of 1563666, 1563667, 1563668, 1563669 via cif-deposit CGI script.	1563668.cif