Crystallography Open Database

Information card for entry 7127878

Preview

Coordinates	7127878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H29 B10 Cl Ir N S
Calculated formula	C17 H29 B10 Cl Ir N S
SMILES	[Ir]12345(Cl)([n]6c(S[C]789%10[CH]%11%12%13[B]%14%1517[BH]178[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%1678[BH]7%151[BH]1%12%14[BH]%139%10[BH]%11%1671)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Transition metal-mediated B(4)-H hydroxylation/halogenation of o-carboranes bearing a 2-pyridylsulfenyl ligand.
Authors of publication	Guo, Shu-Ting; Cui, Peng-Fei; Yuan, Run-Ze; Jin, Guo-Xin
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	19
Pages of publication	2412 - 2415
a	8.7616 ± 0.0003 Å
b	14.8923 ± 0.0007 Å
c	18.1794 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2372.05 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.029
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0505
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
263637 (current)	2021-04-05	cif/ Updating files of 7127874, 7127875, 7127876, 7127877, 7127878, 7127879, 7127880, 7127881 Original log message: Adding full bibliography for 7127874--7127881.cif.	7127878.cif
261311	2021-01-30	cif/ Adding structures of 7127874, 7127875, 7127876, 7127877, 7127878, 7127879, 7127880, 7127881 via cif-deposit CGI script.	7127878.cif