Crystallography Open Database

Information card for entry 1551666

Preview

Coordinates	1551666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 Cl6 Cu3 N12 S4
Calculated formula	C36 H24 Cl6 Cu3 N12 S4
SMILES	[n]12[Cu]34([n]5c(nccc5c5cccc[n]45)SSc2nccc1c1cccc[n]31)Cl.Cl[Cu](Cl)([Cl-])[Cl-].c1cccc2c3ccnc4[n]3[Cu]3([n]12)([n]1c(nccc1c1[n]3cccc1)SS4)Cl
Title of publication	Trigonal-bipyramidal Copper(II) Cation with a Seven-membered Chelate Ring Containing a Disulfide Bond and Distorted Tetrahedral Copper(II) Anion
Authors of publication	LIM, Jongwan; PARK, Heejun; GO, Hangyu; LEE, Janghwan; RYU, Sanghoon; YOSHIOKA, Daisuke; MIKURIYA, Masahiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	13
a	28.985 ± 0.005 Å
b	8.7403 ± 0.0014 Å
c	17.38 ± 0.003 Å
α	90°
β	103.642 ± 0.003°
γ	90°
Cell volume	4278.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0701
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
216277 (current)	2019-06-20	cif/ Adding structures of 1551666 via cif-deposit CGI script.	1551666.cif