Crystallography Open Database

Information card for entry 7126539

Preview

Coordinates	7126539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H34 B20 N2
Calculated formula	C18 H34 B20 N2
SMILES	N(=N/c1ccccc1)\c1c(cccc1[B]1234[CH]567[C]89%10(C)[BH]%11%125[BH]5%138[BH]8%149[BH]16%10[BH]13%14[BH]3%138[BH]6%125[BH]27%11[BH]4136)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]158[BH]8%129[BH]96%10[BH]6%10%12[BH]%1258[BH]2%111[BH]4%10%12[BH]3796
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	11.1641 ± 0.0003 Å
b	11.5247 ± 0.0003 Å
c	12.2762 ± 0.0005 Å
α	85.6539 ± 0.0017°
β	71.2257 ± 0.0014°
γ	82.6628 ± 0.0011°
Cell volume	1482.2 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7126539.cif
252064	2020-05-16	cif/ Adding structures of 7126537, 7126538, 7126539, 7126540, 7126541, 7126542, 7126543 via cif-deposit CGI script.	7126539.cif