Crystallography Open Database

Information card for entry 1550042

Preview

Coordinates	1550042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 Cl12 N8 Zn2
Calculated formula	C62 H76 Cl8 N8 Zn2
SMILES	[Zn]1(Cl)([Cl][Zn](Cl)(Cl)[Cl]1)Cl.n1(c([n+](cc1)C1CCCCC1)C(=N\c1ccc(cc1)C)/N(CN(C(=N\c1ccc(cc1)C)\c1n(cc[n+]1C1CCCCC1)C1CCCCC1)c1ccc(cc1)C)c1ccc(cc1)C)C1CCCCC1.C(Cl)Cl
Title of publication	Interaction of an imidazolium-2-amidinate (NHC-CDI) zwitterion with zinc dichloride in dichloromethane: role as ligands and C-Cl activation promoters.
Authors of publication	Sánchez-Roa, David; Santiago, Tomás G; Fernández-Millán, Maria; Cuenca, Tomás; Palma, Pilar; Cámpora, Juan; Mosquera, Marta E. G.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	89
Pages of publication	12586 - 12589
a	21.712 ± 0.002 Å
b	13.037 ± 0.002 Å
c	54.215 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	15346 ± 5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1887
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2178
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
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
228271 (current)	2019-11-17	cif/ Updating files of 1550040, 1550041, 1550042, 1550043 Original log message: Adding full bibliography for 1550040--1550043.cif.	1550042.cif
211505	2018-10-18	cif/ Adding structures of 1550040, 1550041, 1550042, 1550043 via cif-deposit CGI script.	1550042.cif