Crystallography Open Database

Information card for entry 1543321

Preview

Coordinates	1543321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H14 B10
Calculated formula	C5 H14 B10
SMILES	[CH]1234[C]567(C)[BH]891[B]1%102(C#C)[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
Title of publication	Palladium catalyzed regioselective B‒C(sp) coupling via direct cage B‒H activation: synthesis of B(4)-alkynylated o-carboranes
Authors of publication	Quan, Yangjian; Tang, Cen; Xie, Zuowei
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5838
a	12.1726 ± 0.001 Å
b	7.9214 ± 0.0006 Å
c	12.7226 ± 0.001 Å
α	90°
β	112.682 ± 0.005°
γ	90°
Cell volume	1131.89 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1485
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for significantly intense reflections	0.398
Weighted residual factors for all reflections included in the refinement	0.4253
Goodness-of-fit parameter for all reflections included in the refinement	1.679
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
186329 (current)	2016-09-10	cif/ Updating files of 1543321, 1543322 Original log message: Adding full bibliography for 1543321--1543322.cif.	1543321.cif
182952	2016-05-14	cif/ Adding structures of 1543321, 1543322 via cif-deposit CGI script.	1543321.cif