Crystallography Open Database

Information card for entry 1550690

Preview

Coordinates	1550690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H25 B11 Br N3 O2 Pd
Calculated formula	C9 H25 B11 Br N3 O2 Pd
SMILES	[Pd]1(OC(=O)[C]2345[BH]6781[BH]192[BH]2%103[BH]3%114[BH]456[BH]567[BH]781[BH]192[BH]2%103[BH]%1145[B]6712Br)([N]#CC)[N]#CC.[NH+](C)(C)C
Title of publication	Highly selective palladium-catalyzed one-pot, five-fold B‒H/C‒H cross coupling of monocarboranes with alkenes
Authors of publication	Shen, Yunjun; Zhang, Kang; Liang, Xuewei; Dontha, Rakesh; Duttwyler, Simon
Journal of publication	Chemical Science
Year of publication	2019
a	8.7468 ± 0.0009 Å
b	10.0535 ± 0.0007 Å
c	26.411 ± 0.003 Å
α	90°
β	95.913 ± 0.008°
γ	90°
Cell volume	2310.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2545
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
213941 (current)	2019-03-05	cif/ Adding structures of 1550689, 1550690, 1550691 via cif-deposit CGI script.	1550690.cif