Crystallography Open Database

Information card for entry 7127285

Preview

Coordinates	7127285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 B10 S2
Calculated formula	C20 H24 B10 S2
SMILES	S(c1ccccc1)[B]1234[CH]567[C]89%10(c%11ccccc%11)[BH]%1115[BH]159[BH]93%11[BH]3%114[B]426(Sc2ccccc2)[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	25.878 ± 0.0011 Å
b	11.6738 ± 0.0005 Å
c	20.3229 ± 0.0009 Å
α	90°
β	128.273 ± 0.0011°
γ	90°
Cell volume	4819.9 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
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	0.0607
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	7127285.cif
256549	2020-09-19	cif/ Adding structures of 7127281, 7127282, 7127283, 7127284, 7127285, 7127286, 7127287, 7127288 via cif-deposit CGI script.	7127285.cif