Crystallography Open Database

Information card for entry 1564970

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Coordinates	1564970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Fe N2 Se2
Calculated formula	C22 H22 Fe N2 Se2
SMILES	[Se]=C1N(C[c]23[cH]4[Fe]56789%102([cH]3[cH]6[cH]45)[cH]2[cH]7[cH]%10[cH]9[cH]82)C=CN1CC[Se]c1ccccc1
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	14.0188 ± 0.0006 Å
b	10.0612 ± 0.0004 Å
c	14.3661 ± 0.0005 Å
α	90°
β	97.348 ± 0.001°
γ	90°
Cell volume	2009.64 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0268
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
269994 (current)	2021-10-18	cif/ Adding structures of 1564970 via cif-deposit CGI script.	1564970.cif