Crystallography Open Database

Information card for entry 4334383

Preview

Coordinates	4334383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H26 Au F3 I2 N4 O3 S
Calculated formula	C17 H26 Au F3 I2 N4 O3 S
SMILES	[Au]1(I)(I)=C2N(C=CN2CCCCCCCCN2C=1N(C=C2)C)C.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Mono- and Dinuclear Ag(I), Au(I), and Au(III) Metallamacrocycles Containing N-Heterocyclic Dicarbene Ligands
Authors of publication	Juan Gil-Rubio; Verónica Cámara; Delia Bautista; José Vicente
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4071 - 4083
a	12.4763 ± 0.0009 Å
b	14.0791 ± 0.0011 Å
c	14.4855 ± 0.0011 Å
α	90°
β	91.767 ± 0.001°
γ	90°
Cell volume	2543.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0212
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.0451
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
179446 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/43.	4334383.cif
100201	2014-02-04	cif/ Adding structures of 4334383 via cif-deposit CGI script.	4334383.cif