Crystallography Open Database

Information card for entry 7224957

Preview

Coordinates	7224957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Cd3 N6 O14
Calculated formula	C38 H40 Cd3 N6 O14
SMILES	[Cd]1234([O]5[Cd]6789(ON(=[O]6)=O)[N](=Cc6c5c(ccc6)OC)CCC[N]7=Cc5cccc(c5[O]49)[O]38C)[O]3[Cd]456(ON(=[O]4)=O)[N](CCC[N]5=Cc4cccc(c4[O]26)[O]1C)=Cc1c3c(OC)ccc1
Title of publication	Exploration of unconventional π‒hole and C‒H⋯H‒C types of supramolecular interactions in a trinuclear Cd(ii) and a heteronuclear Cd(ii)‒Ni(ii) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d metal ions
Authors of publication	Banerjee, Saikat; Bauzá, Antonio; Frontera, Antonio; Saha, Amrita
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	39376
a	20.0254 ± 0.0006 Å
b	8.8925 ± 0.0002 Å
c	23.9742 ± 0.0006 Å
α	90°
β	100.745 ± 0.001°
γ	90°
Cell volume	4194.37 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0321
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
182218 (current)	2016-04-20	cif/ Adding structures of 7224956, 7224957 via cif-deposit CGI script.	7224957.cif