Crystallography Open Database

Information card for entry 4324271

Preview

Coordinates	4324271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H43 Cl4 Ir N6 O2
Calculated formula	C44 H43 Cl4 Ir N6 O2
SMILES	[Ir]123(OC(=O)c4[n]1ccc(N(C)C)c4)([n]1c(c(n(c1c1ccccc21)c1ccccc1)C)C)[n]1c(c(n(c1c1ccccc31)c1ccccc1)C)C.ClCCl.ClCCl
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	10.0882 ± 0.0016 Å
b	11.9006 ± 0.0006 Å
c	19.0655 ± 0.0017 Å
α	76.99 ± 0.008°
β	84.823 ± 0.009°
γ	67.972 ± 0.009°
Cell volume	2067.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
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.	4324271.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324271.cif
40976	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324271 via cif-deposit CGI script.	4324271.cif