Crystallography Open Database

Information card for entry 4113423

Preview

Coordinates	4113423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H33 Cl Cu N4 O5.5 S
Calculated formula	C18 H9 Cl Cu N4 O4 S
Title of publication	Reaction of Elemental Sulfur with a Copper(I) Complex Forming a trans-μ-1,2 End-On Disulfide Complex: New Directions in Copper-Sulfur Chemistry
Authors of publication	Matthew E. Helton; Peng Chen; Partha P. Paul; Zoltán Tyeklár; Roger D. Sommer; Lev N. Zakharov; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	1160 - 1161
a	16.973 ± 0.0016 Å
b	16.973 ± 0.0016 Å
c	18.229 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5251.5 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4113423.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113423.cif
66656	2012-09-12	cif/ Adding structures of 4113423 via cif-deposit CGI script.	4113423.cif