Crystallography Open Database

Information card for entry 4324272

Preview

Coordinates	4324272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H37 Ir N4 O2
Calculated formula	C39 H37 Ir N4 O2
Title of publication	Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand
Authors of publication	Etienne Baranoff; Simona Fantacci; Filippo De Angelis; Xianxi Zhang; Rosario Scopelliti; Michael Grätzel; Md. Khaja Nazeeruddin
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	451 - 462
a	16.517 ± 0.003 Å
b	10.65 ± 0.002 Å
c	19.517 ± 0.004 Å
α	90°
β	103.68 ± 0.03°
γ	90°
Cell volume	3335.8 ± 1.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
179345 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42.	4324272.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324272.cif
40977	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324272 via cif-deposit CGI script.	4324272.cif