Crystallography Open Database

Information card for entry 1564969

Preview

Coordinates	1564969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Fe N2 Se2
Calculated formula	C16 H18 Fe N2 Se2
SMILES	[Se]([c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)CCN1C(=[Se])N(C=C1)C
Title of publication	Ferrocenylated Chalcogen (Se and Te)-containing N-heterocyclic carbenes: Selenones, silver and palladium complexes
Authors of publication	Gonzalez, Rodary; Azpiroz, Ramón; Sharma, Pankaj; Villamizar C, Claudia P.; Anzaldo, Bertin; Pérez-Flores, Francisco J.; Toscano, Ruben Alfredo
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119531
a	38.635 ± 0.002 Å
b	7.5167 ± 0.0004 Å
c	11.6786 ± 0.0006 Å
α	90°
β	104.075 ± 0.002°
γ	90°
Cell volume	3289.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0596
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
269993 (current)	2021-10-18	cif/ Adding structures of 1564969 via cif-deposit CGI script.	1564969.cif