Crystallography Open Database

Information card for entry 4324270

Preview

Coordinates	4324270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.7 H36.4 Cl3.4 Ir N4 O2
Calculated formula	C30.7 H36.4 Cl3.4 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	9.2362 ± 0.0017 Å
b	13.6956 ± 0.0015 Å
c	14.136 ± 0.002 Å
α	69.463 ± 0.01°
β	83.415 ± 0.014°
γ	77.185 ± 0.009°
Cell volume	1631.5 ± 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	0.0565
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
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.	4324270.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324270.cif
40975	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324270 via cif-deposit CGI script.	4324270.cif