Crystallography Open Database

Information card for entry 1558960

Preview

Coordinates	1558960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H26 B10
Calculated formula	C14 H26 B10
SMILES	[C]12345[C]678([C@@H]([C@H](C1)c1ccccc1)CCC)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[C]12345[C]678([C@H]([C@@H](C1)c1ccccc1)CCC)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
Title of publication	Magnesium-Mediated sp3 C-H Activation in Cascade Cyclization of 1-Arylethynyl-2-Alkyl-o-Carboranes: Efficient Synthesis of Carborane-Fused Cyclopentanes
Authors of publication	Zhang, Jie; Tang, Cen; Xie, Zuowei
Journal of publication	Chemical Science
Year of publication	2020
a	9.7246 ± 0.0005 Å
b	9.0634 ± 0.0004 Å
c	21.3352 ± 0.001 Å
α	90°
β	96.9612 ± 0.0015°
γ	90°
Cell volume	1866.58 ± 0.15 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	0.0777
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
255811 (current)	2020-09-03	cif/ Adding structures of 1558958, 1558959, 1558960 via cif-deposit CGI script.	1558960.cif