Crystallography Open Database

Information card for entry 7708442

Preview

Coordinates	7708442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H46 Cl2 Cu2 N6 O10
Calculated formula	C25 H46 Cl2 Cu2 N6 O10
SMILES	[Cu]1234[O]5[Cu]67([OH]1)[N](=Cc1c5c(cc(c1)C)C=[N]2CCC[NH]3CCC[N]4(C)C)CCC[NH]6CCC[N]7(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Proton controlled synthesis of two dicopper(II) complexes and their magnetic and biomimetic catalytic studies along with probing the binding mode of the substrate to the metal centre
Authors of publication	Jana, Narayan Ch.; Ghorai, Pravat; Brandão, Paula; Jaglicic, Zvonko; Panja, Anangamohan
Journal of publication	Dalton Transactions
Year of publication	2021
a	18.1825 ± 0.0012 Å
b	9.8341 ± 0.0006 Å
c	19.5434 ± 0.0013 Å
α	90°
β	109.549 ± 0.002°
γ	90°
Cell volume	3293.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
269332 (current)	2021-09-28	cif/ Adding structures of 7708442, 7708443, 7708444 via cif-deposit CGI script.	7708442.cif