Crystallography Open Database

Information card for entry 7126541

Preview

Coordinates	7126541.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 B10 N2
Calculated formula	C13 H20 B10 N2
SMILES	n1c(nccc1)c1c(cccc1)[B]1234[CH]567[C]89%10(C)[BH]%11%125[BH]516[BH]16%12[BH]%129%11[BH]9%11%10[BH]278[BH]249[BH]351[BH]6%12%112
Title of publication	Ir-catalyzed selective dehydrogenative cross-coupling of aryls with o-carboranes via a mixed directing-group strategy.
Authors of publication	Chen, Yu; Quan, Yangjian; Xie, Zuowei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	51
Pages of publication	7001 - 7004
a	11.3782 ± 0.0012 Å
b	11.4876 ± 0.0011 Å
c	13.5646 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1773 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2131
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
253776 (current)	2020-07-06	cif/ Updating files of 7126537, 7126538, 7126539, 7126540, 7126541, 7126542, 7126543 Original log message: Adding full bibliography for 7126537--7126543.cif.	7126541.cif
252064	2020-05-16	cif/ Adding structures of 7126537, 7126538, 7126539, 7126540, 7126541, 7126542, 7126543 via cif-deposit CGI script.	7126541.cif