Crystallography Open Database

Information card for entry 7714140

Preview

Coordinates	7714140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H39 Cl2 Ir N4 O6
Calculated formula	C57 H39 Cl2 Ir N4 O6
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	13.7388 ± 0.0005 Å
b	12.7766 ± 0.0005 Å
c	28.3069 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4968.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0562
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7714140.cif