Crystallography Open Database

Information card for entry 1550041

Preview

Coordinates	1550041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H42 Cl10 N4
Calculated formula	C33 H42 Cl10 N4
SMILES	[Cl-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.N(=C(\Nc1ccc(cc1)C)c1n(C2CCCCC2)cc[n+]1C1CCCCC1)/c1ccc(cc1)C
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	16.0787 ± 0.0016 Å
b	21.553 ± 0.003 Å
c	24.176 ± 0.003 Å
α	90°
β	94.498 ± 0.009°
γ	90°
Cell volume	8352.2 ± 1.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1550041.cif
211505	2018-10-18	cif/ Adding structures of 1550040, 1550041, 1550042, 1550043 via cif-deposit CGI script.	1550041.cif