Crystallography Open Database

Information card for entry 1563666

Preview

Coordinates	1563666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H120 Mg2 N4 O4
Calculated formula	C96 H120 Mg2 N4 O4
SMILES	c12c3cc(cc1C1C(=[O][Mg]4([O]=1)N(C(C)=CC(=[N]4c1c(cccc1C(C)C)C(C)C)C)c1c(C(C)C)cccc1C(C)C)c1c2c(C2C3=[O][Mg]3([O]=2)N(C(C)=CC(=[N]3c2c(cccc2C(C)C)C(C)C)C)c2c(C(C)C)cccc2C(C)C)cc(c1)C(C)(C)C)C(C)(C)C.Cc1ccccc1.Cc1ccccc1
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	13.0089 ± 0.0003 Å
b	18.5762 ± 0.0004 Å
c	19.9212 ± 0.0005 Å
α	90°
β	101.582 ± 0.001°
γ	90°
Cell volume	4716.05 ± 0.19 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	0.1221
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1563666.cif