Crystallography Open Database

Information card for entry 1564260

Preview

Coordinates	1564260.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1:1 13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) mono- and dianion
Formula	C76 H92 B K1.5 N O10
Calculated formula	C76 H92 B K1.5 N O10
Title of publication	One- and Two-Electron Reduction of Triarylborane-Based Helical Donor-Acceptor Compounds
Authors of publication	Jia, Xiangqing; Nitsch, Jörn; Wu, Zhu; Friedrich, Alexandra; Krebs, Johannes; Krummenacher, Ivo; Fantuzzi, Felipe; Braunschweig, Holger; Moos, Michael; Lambert, Christoph; Engels, Bernd; Marder, Todd B.
Journal of publication	Chemical Science
Year of publication	2021
a	13.5466 ± 0.0005 Å
b	15.538 ± 0.0006 Å
c	18.5839 ± 0.0006 Å
α	87.406 ± 0.003°
β	72.123 ± 0.003°
γ	67.804 ± 0.003°
Cell volume	3435.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1319
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2569
Weighted residual factors for all reflections included in the refinement	0.2932
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267793 (current)	2021-07-29	cif/ Adding structures of 1564258, 1564259, 1564260 via cif-deposit CGI script.	1564260.cif