Crystallography Open Database

Information card for entry 4063944

Preview

Coordinates	4063944.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 1
Formula	C14 H20 Ag F6 N5 O4 S2
Calculated formula	C14 H20 Ag F6 N5 O4 S2
SMILES	[Ag](=C1N(C=CN1C)CC)=C1N(C=CN1C)CC.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
Title of publication	Distinct Reactivity of Mono- and Bis-NHC Silver Complexes: Carbene Donors versus Carbene‒Halide Exchange Reagents
Authors of publication	Hintermair, Ulrich; Englert, Ulli; Leitner, Walter
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	14
Pages of publication	3726
a	10.2206 ± 0.0006 Å
b	12.7553 ± 0.0008 Å
c	17.9496 ± 0.0011 Å
α	90°
β	102.427 ± 0.001°
γ	90°
Cell volume	2285.2 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
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	0.0506
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178534 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/39.	4063944.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063944.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063944.cif
32734	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063944 via cif-deposit CGI script.	4063944.cif