Crystallography Open Database

Information card for entry 4127705

Preview

Coordinates	4127705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H21 B10 N O2
Calculated formula	C12 H21 B10 N O2
SMILES	N1C(=O)c2c(cc(OCC)cc2)[B]2345[CH]678[C]9%10%11(C)[BH]%1226[BH]26%10[BH]%104%12[BH]4%125[B]5137[BH]189[BH]345[BH]%1121[BH]6%10%123
Title of publication	Catalytic Cascade Dehydrogenative Cross-Coupling of BH/CH and BH/NH: One-Pot Process to Carborano-Isoquinolinone.
Authors of publication	Au, Yik Ki; Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	32
Pages of publication	12855 - 12862
a	11.0844 ± 0.0004 Å
b	7.7458 ± 0.0004 Å
c	20.304 ± 0.001 Å
α	90°
β	91.1723 ± 0.0014°
γ	90°
Cell volume	1742.89 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0721
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
220899 (current)	2019-11-02	cif/ Adding structures of 4127705 via cif-deposit CGI script.	4127705.cif