Crystallography Open Database

Information card for entry 1563934

Preview

Coordinates	1563934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 I N2
Calculated formula	C13 H9 I N2
SMILES	Ic1ccc(n2cnc3ccccc23)cc1
Title of publication	Spontaneous resolution of non-centrosymmetric coordination polymers of zinc(II) with achiral imidazole-biphenyl-carboxylate ligands
Authors of publication	Bejan, Dana; Bahrin, Lucian Gabriel; Shova, Sergiu; Sardaru, Monica; Clima, Lilia; Nicolescu, Alina; Marangoci, Narcisa; Lozan, Vasile; Janiak, Christoph
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	482
Pages of publication	275 - 283
a	6.4196 ± 0.0004 Å
b	10.8844 ± 0.0007 Å
c	16.7899 ± 0.001 Å
α	90°
β	92.937 ± 0.005°
γ	90°
Cell volume	1171.63 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0416
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
266993 (current)	2021-07-05	cif/ Adding structures of 1563933, 1563934, 1563935, 1563936, 1563937 via cif-deposit CGI script.	1563934.cif