Crystallography Open Database

Information card for entry 4120931

4120930 << 4120931 >> 4120932

Preview

Coordinates	4120931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H59 Au Cl2 F6 N3 O Sb
Calculated formula	C39 H59 Au Cl2 F6 N3 O Sb
SMILES	[Au]([NH]1C2(OC)C[C@@H]3CC(C1)C[C@H](C2)C3)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Sb](F)(F)(F)(F)(F)[F-].ClCCl
Title of publication	Gold-Mediated Expulsion of Dinitrogen from Organic Azides
Authors of publication	Chandrakanta Dash; Muhammed Yousufuddin; Thomas R. Cundari; H. V. Rasika Dias
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15479 - 15488
a	12.3193 ± 0.0006 Å
b	12.4746 ± 0.0006 Å
c	16.1379 ± 0.0008 Å
α	96.96 ± 0.001°
β	102.634 ± 0.001°
γ	114.233 ± 0.001°
Cell volume	2143.84 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120931.cif
107040	2014-03-17	cif/ Adding structures of 4120931 via cif-deposit CGI script.	4120931.cif