Crystallography Open Database

Information card for entry 4350111

Preview

Coordinates	4350111.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H80 B2 Cl10 Cu2 N18 S4
Calculated formula	C68 H78 B2 Cl8 Cu2 N18 S4
SMILES	[BH]12N3C(=[S][Cu]4([S]=C5N1N=C(N5c1c(cc(cc1C)C)C)C)[n]1c(ccn1[BH]1N5C(=[S][Cu]6([n]7n2ccc7c2cccc[n]62)[S]=C2N1N=C(N2c1c(cc(cc1C)C)C)C)N(C(=N5)C)c1c(cc(cc1C)C)C)c1cccc[n]41)N(C(=N3)C)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis, structure, and electrochemical properties of copper(I) complexes with S/N homoscorpionate and heteroscorpionate ligands.
Authors of publication	Cammi, Roberto; Gennari, Marcello; Giannetto, Marco; Lanfranchi, Maurizio; Marchio, Luciano; Mori, Giovanni; Paiola, Cristiano; Pellinghelli, Maria Angela
Journal of publication	Inorganic chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4333 - 4345
a	31.568 ± 0.009 Å
b	13.69 ± 0.003 Å
c	21.026 ± 0.007 Å
α	90°
β	94.118 ± 0.007°
γ	90°
Cell volume	9063 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1513
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0943
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
239744 (current)	2019-11-25	cif/ Adding structures of 4350109, 4350110, 4350111 via cif-deposit CGI script.	4350111.cif