Crystallography Open Database

Information card for entry 1547138

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Structure parameters

Formula	C50 H52 B2 F2 N4
Calculated formula	C50 H52 B2 F2 N4
SMILES	Fc1ccc(cc1)B1N(c2c(C)cc(C)cc2C)C2=C(N1c1c(C)cc(C)cc1C)N(c1c(C)cc(C)cc1C)B(N2c1c(C)cc(C)cc1C)c1ccc(F)cc1
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	16.2212 ± 0.0012 Å
b	17.6789 ± 0.0012 Å
c	15.934 ± 0.0013 Å
α	90°
β	109.755 ± 0.004°
γ	90°
Cell volume	4300.5 ± 0.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547138.cif
200809	2017-09-13	cif/ Adding structures of 1547136, 1547137, 1547138, 1547139, 1547140, 1547141, 1547142 via cif-deposit CGI script.	1547138.cif