Crystallography Open Database

Information card for entry 1571460

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Coordinates	1571460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H68 N2 S4 Zn
Calculated formula	C44 H68 N2 S4 Zn
Title of publication	Metal-Cation-Induced Shifts in Thiolate Redox and Reduced Sulfur Speciation
Authors of publication	Seo, W. T. Michael; Riffel, Madeline N.; Oliver, Allen Grayson; Tsui, Emily Y.
Journal of publication	Chemical Science
Year of publication	2024
a	15.6496 ± 0.0008 Å
b	15.6496 ± 0.0008 Å
c	18.1435 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4443.5 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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