Crystallography Open Database

Information card for entry 1565721

Preview

Coordinates	1565721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Br2 N2 Zn
Calculated formula	C14 H16 Br2 N2 Zn
SMILES	Br[Zn]1(Br)[n]2ccccc2C[NH]1[C@@H](C)c1ccccc1
Title of publication	Deciphering preferred geometries of pyridylmethylamines-based complexes: A robust strategy combining NMR, DFT and X-ray
Authors of publication	Large, Benjamin; Meddeb, Maissa; Pucheta, José Enrique Herbert; Gaucher, Anne; Cordier, Marie; Gosmini, Corinne; Farjon, Jonathan; Auffrant, Audrey; Prim, Damien
Journal of publication	Inorganica Chimica Acta
Year of publication	2019
Journal volume	498
Pages of publication	119070
a	8.9967 ± 0.0007 Å
b	12.7415 ± 0.0007 Å
c	13.8223 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1584.5 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271381 (current)	2021-12-14	cif/ Adding structures of 1565721, 1565722, 1565723, 1565724 via cif-deposit CGI script.	1565721.cif