Crystallography Open Database

Information card for entry 4115564

Preview

Coordinates	4115564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H5 Au Cl N
Calculated formula	C3 H5 Au Cl N
SMILES	[Au](C#[N]CC)Cl
Title of publication	The Structural and Functional Equivalence of Aurophilic and Hydrogen Bonding: Evidence for the First Examples of Rotator Phases Induced by Aurophilic Bonding
Authors of publication	Robert E. Bachman; Michael S. Fioritto; Susan K. Fetics; T. Matthew Cocker
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	5376 - 5377
a	4.4742 ± 0.0002 Å
b	6.3259 ± 0.0003 Å
c	10.0957 ± 0.0003 Å
α	90°
β	96.167 ± 0.001°
γ	90°
Cell volume	284.09 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0582
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115564.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115564.cif
69147	2012-12-03	cif/ Adding structures of 4115564 via cif-deposit CGI script.	4115564.cif