Crystallography Open Database

Information card for entry 1547140

Preview

Coordinates	1547140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H62 B3 F20 N4
Calculated formula	C81 H62 B3 F20 N4
SMILES	B1(c2ccccc2)N(C2=C(N1c1c(C)cc(C)cc1C)N(B(c1ccccc1)N2c1c(C)cc(C)cc1C)c1c(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.c1(ccccc1)C
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	17.0654 ± 0.0002 Å
b	18.7504 ± 0.0002 Å
c	22.9274 ± 0.0003 Å
α	90°
β	97.0523 ± 0.0005°
γ	90°
Cell volume	7280.88 ± 0.15 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.058
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200809 (current)	2017-09-13	cif/ Adding structures of 1547136, 1547137, 1547138, 1547139, 1547140, 1547141, 1547142 via cif-deposit CGI script.	1547140.cif