Crystallography Open Database

Information card for entry 7714141

Preview

Coordinates	7714141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H41 Ir N4 O6 S2
Calculated formula	C61 H41 Ir N4 O6 S2
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	12.7102 ± 0.0007 Å
b	14.9577 ± 0.0008 Å
c	15.6155 ± 0.0008 Å
α	115.494 ± 0.0019°
β	104.484 ± 0.002°
γ	100.722 ± 0.002°
Cell volume	2443.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7714141.cif