Crystallography Open Database

Information card for entry 1563937

Preview

Coordinates	1563937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	O=C(O)c1ccc(cc1)c1ccc(n2cncc2)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	3.8466 ± 0.0007 Å
b	27.589 ± 0.005 Å
c	11.6689 ± 0.0018 Å
α	90°
β	97.948 ± 0.016°
γ	90°
Cell volume	1226.5 ± 0.4 Å³
Cell temperature	200.05 ± 0.1 K
Ambient diffraction temperature	200.05 ± 0.1 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	0.0934
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1563937.cif