Crystallography Open Database

Information card for entry 4115222

Preview

Coordinates	4115222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 Cl3 Cu3 N4 S2
Calculated formula	C24 H38 Cl3 Cu3 N4 S2
SMILES	[Cu]123[Cl][Cu]45[S]([S]1CC[N]2(Cc1[n]3c(ccc1)C)C(C)C)CC[N]4(Cc1[n]5c(ccc1)C)C(C)C.[Cu](Cl)[Cl-]
Title of publication	Interconversion between Bis(μ-thiolato)dicopper(II) and Disulfide-Bridged Dicopper(I) Complexes Mediated by Chloride Ion
Authors of publication	Yoshiki Ueno; Yoshimitsu Tachi; Shinobu Itoh
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	12428 - 12429
a	12.166 ± 0.0003 Å
b	12.6181 ± 0.0003 Å
c	12.7139 ± 0.0001 Å
α	60.945 ± 0.005°
β	64.953 ± 0.001°
γ	67.459 ± 0.002°
Cell volume	1506.24 ± 0.08 Å³
Cell temperature	153.1 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 significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115222.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115222.cif
68665	2012-11-14	cif/ Adding structures of 4115222 via cif-deposit CGI script.	4115222.cif