Crystallography Open Database

Information card for entry 1564259

Preview

Coordinates	1564259.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) monoanion
Formula	C66 H72 B K N O6
Calculated formula	C66 H72 B K N O6
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	8.842 ± 0.003 Å
b	13.762 ± 0.006 Å
c	24.038 ± 0.012 Å
α	73.438 ± 0.009°
β	86.26 ± 0.012°
γ	86.518 ± 0.008°
Cell volume	2795 ± 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	0.1467
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
267793 (current)	2021-07-29	cif/ Adding structures of 1564258, 1564259, 1564260 via cif-deposit CGI script.	1564259.cif