Crystallography Open Database

Information card for entry 1563667

Preview

Coordinates	1563667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H136 K2 Mg2 N4 O8
Calculated formula	C98 H136 K2 Mg2 N4 O8
SMILES	c12c3cc(cc1c1c(c4c2c(c2c3O[Mg]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)O2)cc(c4)C(C)(C)C)O[Mg]2(N(C(C)=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)c2c(cccc2C(C)C)C(C)C)O1)C(C)(C)C.[K]([O]1CCCC1)[O]1CCCC1.[K]([O]1CCCC1)[O]1CCCC1
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	12.3217 ± 0.0014 Å
b	14.4239 ± 0.0017 Å
c	15.785 ± 0.002 Å
α	90.292 ± 0.004°
β	93.572 ± 0.005°
γ	92.232 ± 0.004°
Cell volume	2797.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
266646 (current)	2021-06-24	cif/ Adding structures of 1563666, 1563667, 1563668, 1563669 via cif-deposit CGI script.	1563667.cif