Crystallography Open Database

Information card for entry 4086524

Preview

Coordinates	4086524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Ag Cl4 I N6
Calculated formula	C38 H42 Ag Cl4 I N6
SMILES	[Ag](I)(=C1N(C=CN1[C@@H](c1ccccc1)[C@@H](N)c1ccccc1)C)=C1N(C=CN1[C@@H](c1ccccc1)[C@@H](N)c1ccccc1)C.ClCCl.ClCCl
Title of publication	Transition Metal Complexes of an (S,S)-1,2-Diphenylethylamine-Functionalized N-Heterocyclic Carbene: A New Member of the Asymmetric NHC Ligand Family
Authors of publication	Wan, Kai Y.; Lough, Alan J.; Morris, Robert H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1604
a	17.2202 ± 0.0005 Å
b	20.1926 ± 0.0007 Å
c	24.1345 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8392.1 ± 0.5 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183431 (current)	2016-06-13	cif/ Adding structures of 4086524 via cif-deposit CGI script.	4086524.cif