Crystallography Open Database

Information card for entry 4069088

Preview

Coordinates	4069088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cl2 Ir N4
Calculated formula	C34 H35 Cl2 Ir N4
SMILES	[Ir]12(Cl)(Cl)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)[n]1ccccc1c1nc(ccc21)c1ccccc1
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	7.119 ± 0.004 Å
b	14.764 ± 0.009 Å
c	16.725 ± 0.01 Å
α	78.679 ± 0.008°
β	79.307 ± 0.01°
γ	88.769 ± 0.009°
Cell volume	1693.5 ± 1.7 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 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	0.0904
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4069088.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069088.cif
40123	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069085, 4069086, 4069087, 4069088, 4069089, 4069090 via cif-deposit CGI script.	4069088.cif