Crystallography Open Database

Information card for entry 7714147

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Coordinates	7714147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H35 F2 Ir N4 O4 S
Calculated formula	C53 H35 F2 Ir N4 O4 S
SMILES	[Ir]123(OC(=CC(=[O]1)c1cc(ccc1)C(=O)OC)c1sccc1)([n]1c(n(c4c1cccc4)c1ccccc1)c1c2cc(F)cc1)[n]1c2c(n(c1c1c3cc(F)cc1)c1ccccc1)cccc2
Title of publication	Rational design of efficient photosensitizers based on cyclometalated iridium(III) complexes with 2-arylbenzimidazole and aromatic 1,3-diketone ligands
Authors of publication	Tatarin, Sergei V.; Meshcheriakova, Elizaveta A.; Kozyukhin, Sergey; Emets, Victor; Bezzubov, Stanislav
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.387 ± 0.0009 Å
b	22.3107 ± 0.0018 Å
c	18.4099 ± 0.0014 Å
α	90°
β	102.871 ± 0.003°
γ	90°
Cell volume	4559.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0659
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
286835 (current)	2023-10-07	cif/ Adding structures of 7714136, 7714137, 7714138, 7714139, 7714140, 7714141, 7714142, 7714143, 7714144, 7714145, 7714146, 7714147, 7714148, 7714149 via cif-deposit CGI script.	7714147.cif