Crystallography Open Database

Information card for entry 1576572

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Coordinates	1576572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H54 B2 Br F24 N
Calculated formula	C60 H54 B2 Br F24 N
Title of publication	Modulating halide leaving-group trends through recognition by bisboranes
Authors of publication	Liu, Tong-Tong; Li, Xiao-Wen; Cui, Yun-Shu; Deng, Zi-Hao; Liu, Feng; Zhai, Dan-Dan; Shi, Zhang-Jie
Journal of publication	Chemical Science
Year of publication	2026
a	13.919 ± 0.0007 Å
b	16.0936 ± 0.0008 Å
c	18.4939 ± 0.0008 Å
α	113.668 ± 0.002°
β	91.672 ± 0.002°
γ	115.439 ± 0.002°
Cell volume	3323.1 ± 0.3 Å³
Cell temperature	149.99 K
Ambient diffraction temperature	149.99 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	0.0941
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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