Crystallography Open Database

Information card for entry 7127287

Preview

Coordinates	7127287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 B10 Br2 S2
Calculated formula	C15 H20 B10 Br2 S2
SMILES	S(c1ccc(Br)cc1)[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]159[BH]93%11[BH]3%114[B]426(Sc2ccc(Br)cc2)[BH]278[BH]634[BH]%1012[BH]59%116
Title of publication	8-Aminoquinoline as a bidentate traceless directing group for Cu-catalyzed selective B(4,5)-H disulfenylation of <i>o</i>-carboranes.
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	85
Pages of publication	12997 - 13000
a	17.4444 ± 0.0008 Å
b	11.2142 ± 0.0005 Å
c	23.4319 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4583.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0535
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
260669 (current)	2021-01-07	cif/ Updating files of 7127281, 7127282, 7127283, 7127284, 7127285, 7127286, 7127287, 7127288 Original log message: Adding full bibliography for 7127281--7127288.cif.	7127287.cif
256549	2020-09-19	cif/ Adding structures of 7127281, 7127282, 7127283, 7127284, 7127285, 7127286, 7127287, 7127288 via cif-deposit CGI script.	7127287.cif