Crystallography Open Database

Information card for entry 1573886

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Coordinates	1573886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 N6 Ni S2
Calculated formula	C52 H74 N6 Ni S2
SMILES	[Ni]1(SC(S1)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)(=C1N(C(C)C)C=CN1C(C)C)=C1N(C(C)C)C=CN1C(C)C.c1ccccc1
Title of publication	Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry.
Authors of publication	Luff, Martin S.; Filipovic, Tin M.; Corsei, Celine S.; Oppel, Kai; Krummenacher, Ivo; Bertermann, Rüdiger; Finze, Maik; Braunschweig, Holger; Radius, Udo
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	12
Pages of publication	5142 - 5154
a	12.2463 ± 0.0002 Å
b	13.0402 ± 0.0002 Å
c	18.3208 ± 0.0003 Å
α	84.384 ± 0.001°
β	76.105 ± 0.001°
γ	64.184 ± 0.001°
Cell volume	2556.58 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0344
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298820 (current)	2025-04-05	cif/ Updating files of 1573879, 1573880, 1573881, 1573882, 1573883, 1573884, 1573885, 1573886, 1573887, 1573888, 1573889 Original log message: Adding full bibliography for 1573879--1573889.cif.	1573886.cif
297685	2025-02-12	cif/ Adding structures of 1573879, 1573880, 1573881, 1573882, 1573883, 1573884, 1573885, 1573886, 1573887, 1573888, 1573889 via cif-deposit CGI script.	1573886.cif