Crystallography Open Database

Information card for entry 4089605

Preview

Coordinates	4089605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H66 F3 Ir N O4 P3 S
Calculated formula	C30 H66 F3 Ir N O4 P3 S
SMILES	[Ir]123([P](CC)(CC)CC)([P](CC)(CC)CC)([P](CC)(CC)CC)[CH2]=[CH]1[CH]2=[CH]3NC(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C
Title of publication	Synthesis, Spectroscopy, Structure, and Reactivity of Azapentadienyl-Rhodium-Phosphine and Azapentadienyl-Iridium-Phosphine Complexes1
Authors of publication	Bleeke, John R.; Anutrasakda, Wipark; Rath, Nigam P.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	21
Pages of publication	6410
a	20.3406 ± 0.0014 Å
b	9.5021 ± 0.0007 Å
c	22.0175 ± 0.0014 Å
α	90°
β	115.453 ± 0.003°
γ	90°
Cell volume	3842.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0227
Residual factor for significantly intense reflections	0.0184
Weighted residual factors for significantly intense reflections	0.0409
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
243696 (current)	2019-11-26	cif/ Adding structures of 4089600, 4089601, 4089602, 4089603, 4089604, 4089605, 4089606 via cif-deposit CGI script.	4089605.cif