Crystallography Open Database

Information card for entry 1574805

Preview

Coordinates	1574805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 B2 N2
Calculated formula	C60 H72 B2 N2
Title of publication	Carbene-stabilized 6,12-diboraanthanthrenes: unveiling the multistage redox properties of polycyclic aromatic hydrocarbons featuring electron-rich boron centers.
Authors of publication	Wang, Yuyi; Shi, Tao; Yue, Ling; Zhou, Guijiang; Su, Bochao
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	27
Pages of publication	12510 - 12518
a	10.5812 ± 0.0005 Å
b	19.2594 ± 0.0011 Å
c	29.9453 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6102.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0864
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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