Crystallography Open Database

Information card for entry 7714137

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Coordinates	7714137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H56 Cl14 Ir2 N8
Calculated formula	C80 H56 Cl14 Ir2 N8
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	21.0487 ± 0.0009 Å
b	15.2627 ± 0.0006 Å
c	23.7169 ± 0.001 Å
α	90°
β	98.824 ± 0.002°
γ	90°
Cell volume	7529.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0424
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7714137.cif