Crystallography Open Database

Information card for entry 7714136

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Coordinates	7714136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H45 Ir N4 O8
Calculated formula	C59 H45 Ir N4 O8
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	29.2455 ± 0.0014 Å
b	13.7868 ± 0.0007 Å
c	12.798 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5160.2 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	30
Hermann-Mauguin space group symbol	P n c 2
Hall space group symbol	P 2 -2bc
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7714136.cif