Crystallography Open Database

Information card for entry 2311279

Preview

Coordinates	2311279.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>fac</i>-(Acetonitrile-κ<i>N</i>)trichlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(III)
Formula	C10 H15 Cl3 Ir N
Calculated formula	C10 H15 Cl3 Ir N
SMILES	[Ir]123(Cl)(Cl)(Cl)([N]#CC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Serendipitous preparation of fac-(aceto-nitrile-κN)tri-chlorido-[(1,2,5,6-η)-cyclo-octa-1,5-diene]iridium(III).
Authors of publication	Morris, David M.; Merola, Joseph S.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 4
Pages of publication	371 - 373
a	8.25131 ± 0.0001 Å
b	11.85605 ± 0.00014 Å
c	12.9415 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	1266.04 ± 0.03 Å³
Cell temperature	99.8 ± 0.4 K
Ambient diffraction temperature	99.8 ± 0.4 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0375
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
245752 (current)	2019-12-25	cif/ Adding structures of 2311279 via cif-deposit CGI script.	2311279.cif