Crystallography Open Database

Information card for entry 1571118

Preview

Coordinates	1571118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 F6 Ir N4 O2 P
Calculated formula	C34 H28 F6 Ir N4 O2 P
SMILES	[Ir]12345[n]6c7c([NH]3CC[NH]2c2c3[n]1c(c1c5cc(OC)cc1)ccc3ccc2)cccc7ccc6c1c4cc(OC)cc1.[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	10.5816 ± 0.0001 Å
b	18.5399 ± 0.0002 Å
c	17.3118 ± 0.0002 Å
α	90°
β	90.374 ± 0.001°
γ	90°
Cell volume	3396.19 ± 0.06 Å³
Cell temperature	149.98 ± 0.1 K
Ambient diffraction temperature	149.98 ± 0.1 K
Number of distinct elements	7
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	0.0533
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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
290300 (current)	2024-03-05	cif/ Adding structures of 1571118 via cif-deposit CGI script.	1571118.cif