Crystallography Open Database

Information card for entry 1556626

Preview

Coordinates	1556626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 Cu N3 O5 S
Calculated formula	C24 H21 Cu N3 O5 S
SMILES	c12ccccc1[N]1=Cc3ccccc3O[Cu]31([n]1ccccc1c1cccc[n]31)OS2(=O)=O.CO
Title of publication	Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes
Authors of publication	Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	17
a	8.1099 ± 0.0002 Å
b	29.4538 ± 0.0007 Å
c	10.5303 ± 0.0003 Å
α	90 ± 0.0009°
β	109.395 ± 0.0009°
γ	90 ± 0.0009°
Cell volume	2372.6 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0534
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245261 (current)	2019-12-17	cif/ Adding structures of 1556624, 1556625, 1556626, 1556627, 1556628 via cif-deposit CGI script.	1556626.cif