Crystallography Open Database

Information card for entry 1566120

Preview

Coordinates	1566120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cu N5 O5 S
Calculated formula	C13 H15 Cu N5 O5 S
SMILES	[Cu]12([n]3c(C(=O)N2Cc2[n]1cccc2)cncc3)(ON(=O)=O)[O]=S(C)C
Title of publication	A new mixed-ligand complex of copper(II) containing N-(2-pyridylmethyl)-2-pyrazinecarboxamide (NPyPzCa): Synthesis, molecular and crystal structure and properties of [Cu(NPyPzCa)(NO3)(DMSO)]
Authors of publication	Khavasi, Hamid Reza; Sasan, Koroush; Hashjin, Shahin Sowlati; Zahedi, Mansour
Journal of publication	Comptes Rendus Chimie
Year of publication	2011
Journal volume	14
Journal issue	6
Pages of publication	563 - 567
a	10.8287 ± 0.0015 Å
b	20.646 ± 0.002 Å
c	15.0174 ± 0.0018 Å
α	90°
β	100.878 ± 0.011°
γ	90°
Cell volume	3297.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0871
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.1806
Weighted residual factors for all reflections included in the refinement	0.1925
Goodness-of-fit parameter for all reflections included in the refinement	1.356
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
272221 (current)	2022-01-25	cif/ Adding structures of 1566120 via cif-deposit CGI script.	1566120.cif