Crystallography Open Database

Information card for entry 4085783

Preview

Coordinates	4085783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 F9 Ir N4 O2 P
Calculated formula	C24 H31 F9 Ir N4 O2 P
SMILES	[IrH]1234(=C5N(C=C6C=CC7=CN(C=1N7N56)CCC)CCC)([CH]1=[CH]2CC[CH]3=[CH]4CC1)OC(=O)C(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Identifying and Rationalizing the Conditions for the Isomerization of 1,5-Cyclooctadiene in Iridium Complexes by Experimental and Theoretical Mechanistic Studies
Authors of publication	Raible, Benjamin; Gierz, Verena; Kunz, Doris
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	10
Pages of publication	2018
a	9.3868 ± 0.0002 Å
b	11.0066 ± 0.0002 Å
c	15.4792 ± 0.0003 Å
α	100.924 ± 0.001°
β	100.498 ± 0.001°
γ	113.893 ± 0.001°
Cell volume	1374.69 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0442
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
140181 (current)	2015-07-05	cif/ Updating files of 4085781, 4085782, 4085783 Original log message: Adding full bibliography for 4085781--4085783.cif.	4085783.cif
136831	2015-05-18	cif/ Adding structures of 4085781, 4085782, 4085783 via cif-deposit CGI script.	4085783.cif