Crystallography Open Database

Information card for entry 4133008

Preview

Coordinates	4133008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.09 H76.48 B11 N O4
Calculated formula	C52.1 H76.5 B11 N O4
Title of publication	Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the 12-Vertex Monocarborane Anion by B-H Activation.
Authors of publication	Lin, Furong; Yu, Jing-Lu; Shen, Yunjun; Zhang, Shuo-Qing; Spingler, Bernhard; Liu, Jiyong; Hong, Xin; Duttwyler, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	42
Pages of publication	13798 - 13807
a	18.1297 ± 0.0009 Å
b	12.7407 ± 0.0006 Å
c	23.8742 ± 0.0013 Å
α	90°
β	106.874 ± 0.005°
γ	90°
Cell volume	5277.2 ± 0.5 Å³
Cell temperature	120.2 K
Ambient diffraction temperature	120.2 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	0.1069
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1872
Weighted residual factors for all reflections included in the refinement	0.2167
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242861 (current)	2019-11-26	cif/ Adding structures of 4133008 via cif-deposit CGI script.	4133008.cif