Crystallography Open Database

Information card for entry 1571117

Preview

Coordinates	1571117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 F6 Ir N4 O2 P
Calculated formula	C34 H32 F6 Ir N4 O2 P
SMILES	[Ir]123([n]4c(c5c3cc(OC)cc5)ccc3c4cccc3)([n]3c(c4c2cc(OC)cc4)ccc2c3cccc2)[NH2]CC[NH2]1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water
Authors of publication	Fan, Jing-Yan; Yao, Su-Yang; Ye, Bao-Hui
Journal of publication	Inorganics
Year of publication	2024
Journal volume	12
Journal issue	3
Pages of publication	73
a	10.6791 ± 0.0003 Å
b	12.5175 ± 0.0004 Å
c	13.817 ± 0.0004 Å
α	81.202 ± 0.002°
β	84.247 ± 0.002°
γ	82.229 ± 0.002°
Cell volume	1802.52 ± 0.09 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 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	0.0362
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290299 (current)	2024-03-05	cif/ Adding structures of 1571117 via cif-deposit CGI script.	1571117.cif