Crystallography Open Database

Information card for entry 4329443

Preview

Coordinates	4329443.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetra(n-butyl)ammonium bis(tryptcylthiolato)cuprate(I) benzene solvate
Formula	C59 H65 Cu N S2
Calculated formula	C59 H65 Cu N S2
Title of publication	Synthesis and Structures of Cuprous Triptycylthiolate Complexes
Authors of publication	Skylar J. Ferrara; Joel T. Mague; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6567 - 6576
a	12.8412 ± 0.001 Å
b	20.2258 ± 0.0016 Å
c	18.3842 ± 0.0014 Å
α	90°
β	93.668 ± 0.001°
γ	90°
Cell volume	4765 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.176
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329443.cif
78500	2013-04-02	cif/ Adding structures of 4329443 via cif-deposit CGI script.	4329443.cif