Crystallography Open Database

Information card for entry 1573769

Preview

Coordinates	1573769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 B10 O
Calculated formula	C13 H18 B10 O
SMILES	O(c1c2[C]3456[CH]789[BH]%10%113[BH]3%127[BH]7%138[BH]849[BH]496[B]65%10(c5cccc(cc1)c25)[BH]1%11%12[BH]23%13[BH]784[BH]9612)C
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	7.1385 ± 0.0006 Å
b	22.1234 ± 0.0014 Å
c	10.2306 ± 0.0007 Å
α	90°
β	95.391 ± 0.005°
γ	90°
Cell volume	1608.6 ± 0.2 Å³
Cell temperature	221.42 K
Ambient diffraction temperature	221.42 K
Number of distinct elements	4
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	0.1245
Residual factor for significantly intense reflections	0.0977
Weighted residual factors for significantly intense reflections	0.25
Weighted residual factors for all reflections included in the refinement	0.278
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1573769.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.	1573769.cif