Crystallography Open Database

Information card for entry 7711002

Preview

Coordinates	7711002.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Bis(η5-cyclopentadienyl)(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5-dithiolato)- titanium(IV)]
Formula	C20 H19 N3 S2 Ti
Calculated formula	C20 H19 N3 S2 Ti
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	7.7274 ± 0.0005 Å
b	8.8234 ± 0.0005 Å
c	14.3988 ± 0.0008 Å
α	99.292 ± 0.003°
β	102.649 ± 0.003°
γ	93.06 ± 0.003°
Cell volume	941.32 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7711002.cif