Crystallography Open Database

Information card for entry 4329459

Preview

Coordinates	4329459.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(μ~2~-phenylsulfido)-bis(tritertbutylphosphine)-dimethyl-di-copper-gallium
Formula	C44 H75 Cu2 Ga P2 S3
Calculated formula	C44 H75 Cu2 Ga P2 S3
SMILES	[Cu]1([S]([Ga]([S]([Cu]([S]1c1ccccc1)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)c1ccccc1)(C)C)c1ccccc1)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Trialkylphosphine-Stabilized Copper(I) Gallium(III) Phenylchalcogenolate Complexes: Crystal Structures and Generation of Ternary Semiconductors by Thermolysis
Authors of publication	Oliver Kluge; Harald Krautscheid
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6655 - 6666
a	18.7165 ± 0.0009 Å
b	11.7912 ± 0.0007 Å
c	23.0106 ± 0.0011 Å
α	90°
β	109.828 ± 0.004°
γ	90°
Cell volume	4777.1 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0702
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
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.	4329459.cif
78516	2013-04-02	cif/ Adding structures of 4329459 via cif-deposit CGI script.	4329459.cif