Crystallography Open Database

Information card for entry 4066690

Preview

Coordinates	4066690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Cu F3 N2 O3 S
Calculated formula	C28 H36 Cu F3 N2 O3 S
SMILES	[Cu](OS(=O)(=O)C(F)(F)F)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Unexpected C(carbene)-X (X: I, Br, Cl) Reductive Elimination From N-Heterocyclic Carbene Copper Halide Complexes Under Oxidative Conditions.
Authors of publication	Lin, Bo-Lin; Kang, Peng; Stack, T Daniel P
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	17
Pages of publication	3683 - 3685
a	10.4856 ± 0.0004 Å
b	14.0928 ± 0.0005 Å
c	20.2195 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2987.87 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178558 (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 4/06/66.	4066690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066690.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066690.cif
33960	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066688, 4066689, 4066690, 4066691 via cif-deposit CGI script.	4066690.cif