Crystallography Open Database

Information card for entry 4134730

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Coordinates	4134730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H46 Al F36 O4 S4
Calculated formula	C66 H46 Al F36.0005 O4 S4
Title of publication	A Magnetically Robust Triplet Ground State Sulfur-Hydrocarbon Diradical Dication.
Authors of publication	Tang, Shuxuan; Zhang, Li; Ruan, Huapeng; Zhao, Yue; Wang, Xinping
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	16
Pages of publication	7340 - 7344
a	21.5825 ± 0.0009 Å
b	10.977 ± 0.0006 Å
c	30.8704 ± 0.0013 Å
α	90°
β	98.337 ± 0.002°
γ	90°
Cell volume	7236.3 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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