Crystallography Open Database

Information card for entry 1547137

Preview

Coordinates	1547137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H60 B3 F22 N4
Calculated formula	C81 H60 B3 F22 N4
SMILES	B1(c2ccc(cc2)F)N(c2c(C)cc(C)cc2C)C2=C(N1c1c(C)cc(C)cc1C)N(B(c1ccc(cc1)F)N2c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.Cc1ccccc1
Title of publication	Crystalline Boron-linked Tetraaminoethylene Radical Cations
Authors of publication	Su, Yuanting; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei
Journal of publication	Chem. Sci.
Year of publication	2017
a	17.2104 ± 0.0007 Å
b	19.0002 ± 0.0008 Å
c	22.3578 ± 0.001 Å
α	90°
β	96.6 ± 0.003°
γ	90°
Cell volume	7262.6 ± 0.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.1548
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.2101
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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