Crystallography Open Database

Information card for entry 4516843

Preview

Coordinates	4516843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Br2 N2 Ni
Calculated formula	C21 H20 Br2 N2 Ni
SMILES	Br[Ni]1(Br)[N]2(Cc3c(c4c(cccc4)C2)cccc3)CCc2cccc[n]12
Title of publication	Bite-Angle-Regulated Coordination Geometries: Tetrahedral and Trigonal Bipyramidal in Ni(II) with Biphenyl-Appended (2-Pyridyl)alkylamine <i>N</i>,<i>N</i>'-Bidentate Ligands.
Authors of publication	Sasi, Divya; Ramkumar, Venkatachalam; Murthy, Narasimha N.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	2474 - 2481
a	8.8898 ± 0.0002 Å
b	16.2357 ± 0.0005 Å
c	13.6964 ± 0.0004 Å
α	90°
β	92.812 ± 0.001°
γ	90°
Cell volume	1974.45 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
239586 (current)	2019-11-24	cif/ Adding structures of 4516842, 4516843, 4516844, 4516845, 4516846, 4516847 via cif-deposit CGI script.	4516843.cif