Crystallography Open Database

Information card for entry 7063192

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Coordinates	7063192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl N6 O5 Zn
Calculated formula	C21 H23 Cl N6 O5 Zn
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	7.6526 ± 0.001 Å
b	22.902 ± 0.003 Å
c	13.4603 ± 0.0017 Å
α	90°
β	95.463 ± 0.007°
γ	90°
Cell volume	2348.3 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0457
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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