Crystallography Open Database

Information card for entry 4066393

Preview

Coordinates	4066393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H36 F3 N5 O3 Pd S
Calculated formula	C29 H36 F3 N5 O3 Pd S
Title of publication	Modular Synthesis of Bidentate Triazolyl-Functionalized N-Heterocyclic Carbenes and Their Palladium Complexes
Authors of publication	Warsink, Stefan; Drost, Ruben M.; Lutz, Martin; Spek, Anthony L.; Elsevier, Cornelis J.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	14
Pages of publication	3109
a	9.5963 ± 0.0002 Å
b	11.0135 ± 0.0002 Å
c	16.1259 ± 0.0004 Å
α	70.3568 ± 0.001°
β	76.7089 ± 0.0011°
γ	67.2874 ± 0.001°
Cell volume	1470.81 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178555 (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 4/06/63.	4066393.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066393.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066393.cif
33881	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066393 via cif-deposit CGI script.	4066393.cif