Crystallography Open Database

Information card for entry 1572758

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Coordinates	1572758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 F6 N6 O6 S2 Zn
Calculated formula	C32 H30 F6 N6 O6 S2 Zn
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	9.554 ± 0.003 Å
b	12.332 ± 0.003 Å
c	16.893 ± 0.004 Å
α	109.731 ± 0.007°
β	90.608 ± 0.008°
γ	91.289 ± 0.008°
Cell volume	1872.7 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1572758.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.	1572758.cif