Crystallography Open Database

Information card for entry 7710999

Preview

Coordinates	7710999.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(2-(Trimethylsilyl)ethylsulfanyl)-5-(2-(5-(2-trimethylsilyl)ethylsulfanyl)-1-(2,6-dimethylphenyl)-3H-1,2,3-triazole-4-yl)disulfanyl)-1-(2,6-dimethylphenyl)-1H-1,2,3-triazole)
Formula	C30 H44 N6 S4 Si2
Calculated formula	C30 H44 N6 S4 Si2
SMILES	S(Sc1n(c2c(cccc2C)C)nnc1SCC[Si](C)(C)C)c1n(nnc1SCC[Si](C)(C)C)c1c(cccc1C)C
Title of publication	Synthesis and Coordination Behaviour of 1H-1,2,3-Triazole-4,5-Dithiolates
Authors of publication	Schallenberg, David; Pardemann, Nils; Villinger, Alexander; Seidel, Wolfram Willy
Journal of publication	Dalton Transactions
Year of publication	2022
a	13.519 ± 0.0004 Å
b	16.6351 ± 0.0005 Å
c	16.6347 ± 0.0005 Å
α	90°
β	92.032 ± 0.001°
γ	90°
Cell volume	3738.62 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
277294 (current)	2022-08-18	cif/ Adding structures of 7710999, 7711000, 7711001, 7711002, 7711003, 7711004, 7711005, 7711006, 7711007 via cif-deposit CGI script.	7710999.cif