Crystallography Open Database

Information card for entry 1558135

Preview

Coordinates	1558135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 Cl Cu N7 O4
Calculated formula	C18 H32 Cl Cu N7 O4
SMILES	[Cu]123([N]4(C(C)C)Cc5[n]1c(C[N]3(CC[N]2(C)CC4)C(C)C)ccc5)N=N#N.Cl(=O)(=O)(=O)[O-]
Title of publication	Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity.
Authors of publication	Martínez-Camarena, Álvaro; Sánchez-Murcia, Pedro A; Blasco, Salvador; González, Leticia; García-España, Enrique
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	54
Pages of publication	7511 - 7514
a	9.682 ± 0.002 Å
b	18.886 ± 0.006 Å
c	24.789 ± 0.007 Å
α	90°
β	99.902 ± 0.011°
γ	90°
Cell volume	4465 ± 2 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
254913 (current)	2020-08-06	cif/ Updating files of 1558135 Original log message: Adding full bibliography for 1558135.cif.	1558135.cif
252451	2020-05-29	cif/ Adding structures of 1558135 via cif-deposit CGI script.	1558135.cif