Crystallography Open Database

Information card for entry 7714148

Preview

Coordinates	7714148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H64 Cl2 Ir2 N8 O5
Calculated formula	C81 H64 Cl2 Ir2 N8 O5
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	20.4452 ± 0.0006 Å
b	15.2416 ± 0.0004 Å
c	23.5774 ± 0.0007 Å
α	90°
β	108.145 ± 0.001°
γ	90°
Cell volume	6981.8 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0536
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	7714148.cif