Crystallography Open Database

Information card for entry 1566014

Preview

Coordinates	1566014.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H72 N8 O8 Zn2
Calculated formula	C76 H72 N8 O8 Zn2
SMILES	[Zn]123[N](=Cc4n1c(c(c4CC)C)C(=O)OCc1ccccc1)c1c([N]4[Zn]5(n6c(C=4)c(c(C)c6C(=O)OCc4ccccc4)CC)[N](c4c([N]2=Cc2n3c(c(c2CC)C)C(=O)OCc2ccccc2)cccc4)=Cc2n5c(c(C)c2CC)C(=O)OCc2ccccc2)cccc1
Title of publication	Steric control of mesocate and helicate formation: Bulky pyrrol-2-yl Schiff base complexes of Zn2+
Authors of publication	Niklas, J.E.; Hiti, E.A.; Wilkinson, G.R.; Mayhugh, J.T.; Gorden, J.D.; Gorden, A.E.V.
Journal of publication	Inorganica Chimica Acta
Year of publication	2022
Journal volume	529
Pages of publication	120653
a	21.6846 ± 0.0007 Å
b	14.7454 ± 0.0005 Å
c	20.9637 ± 0.0007 Å
α	90°
β	96.318 ± 0.001°
γ	90°
Cell volume	6662.4 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 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	0.0529
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.1202
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
272098 (current)	2022-01-18	cif/ Adding structures of 1566014, 1566015 via cif-deposit CGI script.	1566014.cif