Crystallography Open Database

Information card for entry 4307086

Preview

Coordinates	4307086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H62 Cu2 N4 S2
Calculated formula	C60 H62 Cu2 N4 S2
SMILES	Cc1c([N]2=Cc3ccccc3N([Cu]32[S]2[S]3[Cu]32[N](c2c(cccc2C)C)=Cc2ccccc2N3c2c(cccc2C)C)c2c(C)cccc2C)c(ccc1)C.c1(ccccc1)C.c1(ccccc1)C
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	16.0272 ± 0.0018 Å
b	15.9956 ± 0.0018 Å
c	20.072 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5145.8 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4307086.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307086.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307086.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307086.cif