Crystallography Open Database

Information card for entry 7711000

Preview

Coordinates	7711000.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(2,6-Dimethylphenyl)-4,5-bis(benzylsulfanyl)-1H-1,2,3-triazole
Formula	C24 H23 N3 S2
Calculated formula	C24 H23 N3 S2
SMILES	S(c1n(nnc1SCc1ccccc1)c1c(cccc1C)C)Cc1ccccc1
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	7.7879 ± 0.0004 Å
b	8.0677 ± 0.0004 Å
c	17.5632 ± 0.0008 Å
α	82.267 ± 0.002°
β	84.301 ± 0.002°
γ	80.255 ± 0.002°
Cell volume	1074.38 ± 0.09 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	0.0554
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7711000.cif