Crystallography Open Database

Information card for entry 1556621

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Structure parameters

Formula	C36 H52 Cu2 F6 N12 O6 S2
Calculated formula	C36 H52 Cu2 F6 N12 O6 S2
SMILES	[Cu]12[Cu]([N](c3c(C[N]1=C1N(C)CCN1C)cccc3)=C1N(CCN1C)C)[N](Cc1ccccc1[N]2=C1N(C)CCN1C)=C1N(C)CCN1C.FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Fluorescent Bis(guanidine) Copper Complexes as Precursors for Hydroxylation Catalysis
Authors of publication	Strassl, F.; Hoffmann, A.; Grimm-Lebsanft, B.; Rukser, D.; Biebl, F.; Tran, M.A.; Metz, F.; Rubhausen, M.; Herres-Pawlis, S.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	114
a	13.8689 ± 0.0018 Å
b	14.0995 ± 0.0018 Å
c	14.6916 ± 0.0019 Å
α	112.944 ± 0.002°
β	96.288 ± 0.002°
γ	112.879 ± 0.002°
Cell volume	2319.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.061
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1092
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556621.cif
245258	2019-12-17	cif/ Adding structures of 1556621 via cif-deposit CGI script.	1556621.cif