Crystallography Open Database

Information card for entry 1548582

Preview

Coordinates	1548582.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido[tris(<i>p</i>-tolylarsane)gold(I)
Formula	C21 H21 As Au Cl
Calculated formula	C21 H21 As Au Cl
SMILES	[Au]([As](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)Cl
Title of publication	Synthesis, Spectral Characterization and Crystals Structure of some Arsane Derivatives of Gold (I) Complexes: A Comparative Density Functional Theory Study
Authors of publication	Omar bin Shawkataly; Chin-Ping Goh; Abu Tariq; Imthyaz Ahmad Khan; Hoong-Kun Fun; Mohd Mustaqim Rosli
Journal of publication	Plos One
Year of publication	2015
Journal volume	10
Pages of publication	e0119620
a	12.9884 ± 0.0009 Å
b	17.0042 ± 0.0012 Å
c	13.3251 ± 0.0009 Å
α	90°
β	90.318 ± 0.002°
γ	90°
Cell volume	2942.9 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
204686 (current)	2018-01-03	cif/ Adding structures of 1548582 via cif-deposit CGI script.	1548582.cif