Crystallography Open Database

Information card for entry 7063193

Preview

Coordinates	7063193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N8 O2 Zn
Calculated formula	C38 H30 N8 O2 Zn
SMILES	[Zn]1234([N](=C(c5ccccc5)c5cccc[n]15)N=C(Nc1ccccc1)O3)[N](=C(c1ccccc1)c1cccc[n]21)N=C(Nc1ccccc1)O4
Title of publication	Synthesis of Zn(ii) coordination complexes, their molecular design and docking with SARS-CoV-2 RBD protein and Omicron spike protein
Authors of publication	Singh, Simranjeet; Choudhary, Mukesh
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	20
Pages of publication	9287 - 9313
a	11.1706 ± 0.0007 Å
b	16.9294 ± 0.0008 Å
c	17.7601 ± 0.001 Å
α	90°
β	98.832 ± 0.002°
γ	90°
Cell volume	3318.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0395
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
293212 (current)	2024-07-05	cif/ Updating files of 7063192, 7063193 Original log message: Adding full bibliography for 7063192--7063193.cif.	7063193.cif
291486	2024-05-04	cif/ Adding structures of 7063192, 7063193 via cif-deposit CGI script.	7063193.cif