Crystallography Open Database

Information card for entry 2241941

2241940 << 2241941 >> 2241942

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Structure parameters

Chemical name	<i>fac</i>-[2-(4-Methyl-5-phenylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Formula	C40 H30 Ir N3
Calculated formula	C40 H30 Ir N3
SMILES	[Ir]123([n]4ccccc4c4ccccc14)([n]1c(c4c2cccc4)cc(c(c2ccccc2)c1)C)[n]1ccccc1c1c3cccc1
Title of publication	Crystal structure of <i>fac</i>-[2-(4-methyl-5-phenylpyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]bis[2-(pyridin-2-yl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III)
Authors of publication	Lee, Chi-Heon; Moon, Suk-Hee; Park, Ki-Min; Kang, Youngjin
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1768 - 1770
a	19.8293 ± 0.0003 Å
b	8.6464 ± 0.0001 Å
c	18.1551 ± 0.0003 Å
α	90°
β	106.715 ± 0.001°
γ	90°
Cell volume	2981.21 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0313
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188335 (current)	2016-11-09	cif/ hkl/ Adding structures of 2241941 via cif-deposit CGI script.	2241941.cif 2241941.hkl