Crystallography Open Database

Information card for entry 4348170

Preview

Coordinates	4348170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 N4 Ni O3
Calculated formula	C16 H26 N4 Ni O3
SMILES	[Ni]123N(c4c(N3C(=O)[C@@H]([NH2]1)C(C)C)cccc4)C(=O)[C@@H]([NH2]2)C(C)C.O
Title of publication	Cu(2+), Zn(2+), and Ni(2+) Complexes of C2-Symmetric Pseudopeptides with an Aromatic Central Spacer.
Authors of publication	Gorla, Lingaraju; Martí-Centelles, Vicente; Freimuth, Lena; Altava, Belén; Burguete, M. Isabel; Luis, Santiago V.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7617 - 7629
a	11.1735 ± 0.0003 Å
b	15.6927 ± 0.0004 Å
c	21.4976 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3769.44 ± 0.16 Å³
Cell temperature	199.95 ± 0.1 K
Ambient diffraction temperature	199.95 ± 0.1 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	0.0379
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4348170.cif
232809	2019-11-23	cif/ Adding structures of 4348167, 4348168, 4348169, 4348170, 4348171, 4348172 via cif-deposit CGI script.	4348170.cif