Crystallography Open Database

Information card for entry 1548585

Preview

Coordinates	1548585.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2.2.5 Chlorido(tris-naphthylarsane)gold(I)
Formula	C31 H23 As Au Cl3
Calculated formula	C31 H23 As Au Cl3
SMILES	[Au]([As](c1c2ccccc2ccc1)(c1c2ccccc2ccc1)c1c2ccccc2ccc1)Cl.ClCCl
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	9.4715 ± 0.0003 Å
b	18.0504 ± 0.0005 Å
c	16.0002 ± 0.0005 Å
α	90°
β	96.461 ± 0.001°
γ	90°
Cell volume	2718.09 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 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	0.0403
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1548585.cif
204689	2018-01-03	cif/ Adding structures of 1548585 via cif-deposit CGI script.	1548585.cif