Crystallography Open Database

Information card for entry 4133006

Preview

Coordinates	4133006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 B11 N O2
Calculated formula	C40 H52 B11 N O2
SMILES	OC(=O)[C]1234[B]567(c8ccccc8)[B]891(c1ccccc1)[B]1%102(c2ccccc2)[B]2%113(c3ccccc3)[B]345(c4ccccc4)[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121.[N+](CC)(CC)(CC)CC
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	11.9001 ± 0.0005 Å
b	12.2874 ± 0.0006 Å
c	15.746 ± 0.0007 Å
α	68.156 ± 0.003°
β	80.248 ± 0.003°
γ	72.507 ± 0.003°
Cell volume	2033.95 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1179
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242859 (current)	2019-11-26	cif/ Adding structures of 4133006 via cif-deposit CGI script.	4133006.cif