Crystallography Open Database

Information card for entry 1572755

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Coordinates	1572755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H67 Cl3 N14 O13 Zn2
Calculated formula	C64 H67 Cl3 N14 O13 Zn2
Title of publication	Role of ancillary ligands in <i>S</i>-nitrosothiol and NO generation from nitrite-thiol interactions at mononuclear zinc(ii) sites.
Authors of publication	Anju, Balakrishnan S.; Nair, Neeraja R.; Rajput, Janavi; Bertke, Jeffery A.; Mondal, Bhaskar; Kundu, Subrata
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	43
Pages of publication	18000 - 18007
a	32.352 ± 0.006 Å
b	11.149 ± 0.002 Å
c	23.519 ± 0.007 Å
α	90°
β	128.178 ± 0.005°
γ	90°
Cell volume	6669 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1492
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296381 (current)	2024-12-06	cif/ Updating files of 1572750, 1572751, 1572752, 1572753, 1572754, 1572755, 1572756, 1572757, 1572758, 1572759, 1572760 Original log message: Adding full bibliography for 1572750--1572760.cif.	1572755.cif
295021	2024-10-04	cif/ Adding structures of 1572750, 1572751, 1572752, 1572753, 1572754, 1572755, 1572756, 1572757, 1572758, 1572759, 1572760 via cif-deposit CGI script.	1572755.cif