Crystallography Open Database

Information card for entry 7711003

Preview

Coordinates	7711003.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(1,2-Bis(diphenylphosphino)ethane)(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5-dithiolato)nickel(II)]
Formula	C36 H33 N3 Ni P2 S2
Calculated formula	C36 H33 N3 Ni P2 S2
SMILES	n1(nnc2S[Ni]3([P](c4ccccc4)(c4ccccc4)CC[P]3(c3ccccc3)c3ccccc3)Sc12)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	9.3214 ± 0.0007 Å
b	11.2004 ± 0.0009 Å
c	17.4208 ± 0.0015 Å
α	73.09 ± 0.004°
β	85.479 ± 0.004°
γ	67.171 ± 0.004°
Cell volume	1602.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7711003.cif