Crystallography Open Database

Information card for entry 1573771

Preview

Coordinates	1573771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 B10
Calculated formula	C19 H20 B10
SMILES	[C]12345[C]678(C)[BH]9%102[B]2%113(c3c%12c1ccc1ccc%13cccc(c3)c%13c%121)[BH]134[BH]456[BH]563[BH]3%111[BH]1%102[BH]279[BH]845[BH]6312
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	24.0114 ± 0.0005 Å
b	8.3879 ± 0.0002 Å
c	19.3844 ± 0.0004 Å
α	90°
β	99.3 ± 0.001°
γ	90°
Cell volume	3852.8 ± 0.15 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1573771.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.	1573771.cif