Crystallography Open Database

Information card for entry 4515738

Preview

Coordinates	4515738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H66 S2 Y2
Calculated formula	C50 H66 S2 Y2
SMILES	C1[Y]23456789([cH]%10[c]2([c]3([c]4([c]5%10C)C)C)C)([S](c2ccccc2)C[Y]2345%10%11%12%13([cH]%14[c]2([c]3([c]4([c]5%14C)C)C)C)([S]1c1ccccc1)[cH]1[c]%10([c]%11([c]%12([c]%131C)C)C)C)[cH]1[c]6([c]7([c]8([c]91C)C)C)C
Title of publication	Yttrium-Catalyzed Regioselective α-C‒H Silylation of Methyl Sulfides with Hydrosilanes
Authors of publication	Luo, Yong; Teng, Huai-Long; Xue, Can; Nishiura, Masayoshi; Hou, Zhaomin
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	8027
a	10.343 ± 0.0007 Å
b	10.6225 ± 0.0007 Å
c	10.683 ± 0.0006 Å
α	94.507 ± 0.002°
β	108.927 ± 0.002°
γ	92.924 ± 0.002°
Cell volume	1103.18 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0501
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
225863 (current)	2019-11-10	cif/ Adding structures of 4515738 via cif-deposit CGI script.	4515738.cif