Crystallography Open Database

Information card for entry 4066127

Preview

Coordinates	4066127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 Cl Ir N5
Calculated formula	C38 H32 Cl Ir N5
Title of publication	Iridium Complexes of CCC-Pincer N-Heterocyclic Carbene Ligands: Synthesis and Catalytic C−H Functionalization
Authors of publication	Chianese, Anthony R.; Mo, Allen; Lampland, Nicole L.; Swartz, Raymond L.; Bremer, Paul T.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	13
Pages of publication	3019
a	14.1102 ± 0.0004 Å
b	14.3525 ± 0.0005 Å
c	21.3146 ± 0.0007 Å
α	77.637 ± 0.003°
β	78.668 ± 0.002°
γ	76.019 ± 0.003°
Cell volume	4043.6 ± 0.2 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for all reflections	0.0798
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.9488
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4066127.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4066127.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4066127.cif
33795	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4066125, 4066126, 4066127 via cif-deposit CGI script.	4066127.cif