Crystallography Open Database

Information card for entry 7717897

Preview

Coordinates	7717897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 F6 N6 Ni O9 S2
Calculated formula	C31 H34 F6 N6 Ni O9 S2
Title of publication	Nickel(II) complexes with covalently attached quinols rely on ligand-derived redox couples to catalyze superoxide dismutation.
Authors of publication	Boothe, Robert; Oppelt, Julian; Franke, Alicja; Moore, Jamonica L.; Squarcina, Andrea; Zahl, Achim; Senft, Laura; Kellner, Ina; Awalah, Akudo L.; Bradford, Alisabeth; Obisesan, Segun V.; Schwartz, Dean D.; Ivanović-Burmazović, Ivana; Goldsmith, Christian R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	9
Pages of publication	3733 - 3749
a	16.662 ± 0.002 Å
b	12.3619 ± 0.0016 Å
c	17.649 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3635.2 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
298921 (current)	2025-04-05	cif/ Updating files of 7717897, 7717898 Original log message: Adding full bibliography for 7717897--7717898.cif.	7717897.cif
297491	2025-01-28	cif/ Adding structures of 7717897, 7717898 via cif-deposit CGI script.	7717897.cif