Crystallography Open Database

Information card for entry 7712138

Preview

Coordinates	7712138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H18 Cu N4 O6 S2
Calculated formula	C8 H18 Cu N4 O6 S2
SMILES	[Cu]123([S]4CC[S]1CC[NH]3CC[NH]2CC4)ON(=O)=O.O=N(=O)[O-]
Title of publication	Experimental and computational investigation of heteroatom substitution in nucleolytic Cu(II) cyclen complexes for balancing stability and redox activity.
Authors of publication	Hormann, Jan; Verbitsky, Olga; Zhou, Xiaoyu; Battistella, Beatrice; van der Meer, Margarete; Sarkar, Biprajit; Zhao, Cunyuan; Kulak, Nora
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	10
Pages of publication	3176 - 3187
a	9.1896 ± 0.0002 Å
b	12.3669 ± 0.0003 Å
c	12.9821 ± 0.0003 Å
α	90°
β	100.151 ± 0.001°
γ	90°
Cell volume	1452.28 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0242
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
283224 (current)	2023-05-05	cif/ Updating files of 7712138 Original log message: Adding full bibliography for 7712138.cif.	7712138.cif
280355	2023-01-17	cif/ Adding structures of 7712138 via cif-deposit CGI script.	7712138.cif