Crystallography Open Database

Information card for entry 1573773

Preview

Coordinates	1573773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 B10
Calculated formula	C21 H24 B10
SMILES	[C]12345[C]678([BH]9%101[B]1%112([BH]2%123[BH]346[BH]46%12[BH]%12%112[BH]2%101[BH]179[BH]834[BH]6%1221)c1c(c2c5cccc2)cccc1)Cc1ccccc1
Title of publication	Palladium-catalyzed intramolecular aerobic oxidative cross-coupling of BH/CH between <i>o</i>-carborane and arenes.
Authors of publication	Wang, Zhen; Yu, Jiahui; Zhang, Jie; Zhang, Dengsong; Qiu, Zaozao; Xie, Zuowei
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	8
Pages of publication	3705 - 3712
a	17.6926 ± 0.0003 Å
b	7.5803 ± 0.0001 Å
c	31.0434 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4163.39 ± 0.11 Å³
Cell temperature	226 K
Ambient diffraction temperature	226 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
298105 (current)	2025-03-04	cif/ Updating files of 1573766, 1573767, 1573768, 1573769, 1573770, 1573771, 1573772, 1573773, 1573774, 1573775, 1573776, 1573777 Original log message: Adding full bibliography for 1573766--1573777.cif.	1573773.cif
297441	2025-01-24	cif/ Adding structures of 1573766, 1573767, 1573768, 1573769, 1573770, 1573771, 1573772, 1573773, 1573774, 1573775, 1573776, 1573777 via cif-deposit CGI script.	1573773.cif