Crystallography Open Database

Information card for entry 4069090

Preview

Coordinates	4069090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 Cl Ir N4
Calculated formula	C35 H38 Cl Ir N4
SMILES	[Ir]12(Cl)([n]3ccccc3c3nc(ccc23)c2ccccc2)([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)C
Title of publication	Cyclometalation of 6-Phenyl-2,2′-Bipyridine and Iridium: Synthesis, Characterization, and Reactivity Studies
Authors of publication	Young, Kenneth J. H.; Yousufuddin, Muhammed; Ess, Daniel H.; Periana, Roy A.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3395
a	13.873 ± 0.01 Å
b	27.93 ± 0.02 Å
c	11.008 ± 0.008 Å
α	90°
β	109.862 ± 0.013°
γ	90°
Cell volume	4012 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.1842
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.2685
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
178507 (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 4/06/90.	4069090.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069090.cif
40123	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069085, 4069086, 4069087, 4069088, 4069089, 4069090 via cif-deposit CGI script.	4069090.cif