Crystallography Open Database

Information card for entry 1542322

Preview

Coordinates	1542322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.5 H54 N4 O2 Zn
Calculated formula	C41.5 H54 N4 O2 Zn
SMILES	[Zn]12(Oc3c(cc(cc3N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.CC#N.n1ccccc1
Title of publication	Bimetallic iron‒iron and iron‒zinc complexes of the redox-active ONO pincer ligand
Authors of publication	Wong, Janice L.; Higgins, Robert F.; Bhowmick, Indrani; Cao, David Xi; Szigethy, Géza; Ziller, Joseph W.; Shores, Matthew P.; Heyduk, Alan F.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1594
a	14.208 ± 0.003 Å
b	20.222 ± 0.004 Å
c	14.512 ± 0.003 Å
α	90°
β	108.954 ± 0.003°
γ	90°
Cell volume	3943.4 ± 1.4 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
175138 (current)	2016-01-27	cif/ Adding structures of 1542320, 1542321, 1542322 via cif-deposit CGI script.	1542322.cif