Crystallography Open Database

Information card for entry 4307082

Preview

Coordinates	4307082.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	05031
Formula	C58 H66 Cu2 N4 S2
Calculated formula	C58 H66 Cu2 N4 S2
SMILES	c1(c(cccc1CC)CC)[N]1=CC(=CN(c2c(cccc2CC)CC)[Cu]21[S]1[S]2[Cu]21[N](c1c(cccc1CC)CC)=CC(=CN2c1c(cccc1CC)CC)c1ccccc1)c1ccccc1
Title of publication	Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On Disulfido-Bridged Dicopper Complexes
Authors of publication	Eric C. Brown; Itsik Bar-Nahum; John T. York; Nermeen W. Aboelella; William B. Tolman
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	486 - 496
a	12.857 ± 0.005 Å
b	8.352 ± 0.003 Å
c	24.115 ± 0.009 Å
α	90°
β	94.563 ± 0.007°
γ	90°
Cell volume	2581.3 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179108 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/70.	4307082.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307082.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307082.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307082.cif