Crystallography Open Database

Information card for entry 4350109

Preview

Coordinates	4350109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H98 B2 Cu2 N22 S6
Calculated formula	C80 H98 B2 Cu2 N22 S6
SMILES	[B]123[H][Cu]([S]=C4N([B]56[H][Cu]([S]=C7N3N=C(N7c3c(cc(cc3C)C)C)C)([S]=C3N5N=C(N3c3c(cc(cc3C)C)C)C)[S]=C3N6N=C(N3c3c(cc(cc3C)C)C)C)N=C(N4c3c(cc(cc3C)C)C)C)([S]=C3N1N=C(N3c1c(cc(cc1C)C)C)C)[S]=C1N2N=C(N1c1c(C)cc(cc1C)C)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
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	11.13 ± 0.001 Å
b	13.395 ± 0.002 Å
c	14.998 ± 0.002 Å
α	92.233 ± 0.003°
β	90.078 ± 0.003°
γ	94.367 ± 0.002°
Cell volume	2227.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1632
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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.	4350109.cif