Crystallography Open Database

Information card for entry 2238642

Preview

Coordinates	2238642.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Azido(η^5^-pentamethylcyclopentadienyl)[2-(pyridin-2-yl)phenyl]iridium(III)
Formula	C21 H23 Ir N4
Calculated formula	C21 H23 Ir N4
SMILES	[Ir]12345([n]6c(c7c5cccc7)cccc6)(N=N#N)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Azido(η^5^-pentamethylcyclopentadienyl)[2-(pyridin-2-yl)phenyl]iridium(III)
Authors of publication	Ariyoshi, Keita; Suzuki, Takayoshi
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m566
a	15.4821 ± 0.0018 Å
b	7.3938 ± 0.0009 Å
c	15.7137 ± 0.0018 Å
α	90°
β	91.477 ± 0.004°
γ	90°
Cell volume	1798.2 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0177
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0421
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238642.cif
89584	2013-11-06	cif/ Adding structures of 2238642 via cif-deposit CGI script.	2238642.cif