Crystallography Open Database

Information card for entry 4127654

Preview

Coordinates	4127654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cl0 S10 Sn4 W3
Calculated formula	C33 H30 S10 Sn4 W3
SMILES	[cH]12[cH]3[cH]4[W]5678913([S]1[W]3%10%11%12%13%147([S]7[W]%15%16%17%188%12([S]53)([cH]3[cH]%15[cH]%16[cH]%17[cH]%183)[S]9[Sn]3517S[Sn]1(c7ccccc7)S[Sn](c7ccccc7)(S3)S[Sn](c3ccccc3)(S5)S1)[cH]1[cH]%10[cH]%11[cH]%13[cH]%141)[cH]4[cH]26
Title of publication	[{(PhSn)<sub>3</sub>SnS<sub>6</sub>}{(MCp)<sub>3</sub>S<sub>4</sub>}] (M = W, Mo): Minimal Molecular Models of the Covalent Attachment of Metal Chalcogenide Clusters on Doped Transition Metal Dichalcogenide Layers.
Authors of publication	Dornsiepen, Eike; Pieck, Fabian; Tonner, Ralf; Dehnen, Stefanie
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	41
Pages of publication	16494 - 16500
a	12.7792 ± 0.0001 Å
b	12.7792 ± 0.0001 Å
c	32.6497 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4617.61 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220860 (current)	2019-11-02	cif/ Adding structures of 4127654 via cif-deposit CGI script.	4127654.cif