Crystallography Open Database

Information card for entry 7134757

Preview

Coordinates	7134757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N4 Ni S2
Calculated formula	C32 H30 N4 Ni S2
Title of publication	A non-innocent, π-extended N-Heterobicyclic Carbene-thiolate ligand
Authors of publication	Marquardt, Michael; Vendier, Laure; Saquet, Alix; Maurel, Vincent; Mouesca, Jean-Marie; BASTIN, Stéphanie; Castillo, Ivan; Cesar, Vincent
Journal of publication	Chemical Communications
Year of publication	2025
a	11.23947 ± 0.00007 Å
b	11.63264 ± 0.00009 Å
c	12.08649 ± 0.00007 Å
α	94.9271 ± 0.0006°
β	109.939 ± 0.0006°
γ	107.106 ± 0.0006°
Cell volume	1388.98 ± 0.019 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0394
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections	0.1069
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.9968
Diffraction radiation probe	x-ray
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
300162 (current)	2025-06-24	cif/ Adding structures of 7134755, 7134756, 7134757 via cif-deposit CGI script.	7134757.cif