Crystallography Open Database

Information card for entry 4133011

Preview

Coordinates	4133011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H62 B11 N O2
Calculated formula	C45 H62 B11 N O2
SMILES	O=C(O)[C]1234[B]567(c8ccc(cc8)C)[B]891(c1ccc(cc1)C)[B]1%102(c2ccc(cc2)C)[B]2%113(c3ccc(cc3)C)[B]345(c4ccc(cc4)C)[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	11.4673 ± 0.0002 Å
b	16.6842 ± 0.0003 Å
c	12.3236 ± 0.0002 Å
α	90°
β	110.724 ± 0.001°
γ	90°
Cell volume	2205.23 ± 0.07 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
242864 (current)	2019-11-26	cif/ Adding structures of 4133011 via cif-deposit CGI script.	4133011.cif