Crystallography Open Database

Information card for entry 1556693

Preview

Coordinates	1556693.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pydicOIPh
Chemical name	Bis(2-iodophenyl)pyridine-2,6-dicarboxylate
Formula	C19 H11 I2 N O4
Calculated formula	C19 H11 I2 N O4
SMILES	Ic1c(OC(=O)c2nc(ccc2)C(=O)Oc2ccccc2I)cccc1
Title of publication	Pyridine-2,6-Dicarboxylic Acid Esters (pydicR2) as O,N,O-Pincer Ligands in CuII Complexes
Authors of publication	Butsch, K.; Sandleben, A.; Dokoohaki, M.H.; Zolghadr, A.R.; Klein, A.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	53
a	13.52 ± 0.005 Å
b	14.455 ± 0.005 Å
c	19.496 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3810 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	0.739
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
245430 (current)	2019-12-20	cif/ Adding structures of 1556691, 1556692, 1556693 via cif-deposit CGI script.	1556693.cif