Crystallography Open Database

Information card for entry 7714146

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Coordinates	7714146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.83 H29.08 F Ir0.67 N6.25 O3.67 S1.67
Calculated formula	C40.8333 H29.0833 F Ir0.666667 N6.25 O3.66667 S1.66667
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	20.285 ± 0.0008 Å
b	21.148 ± 0.0008 Å
c	28.2673 ± 0.0011 Å
α	80.199 ± 0.001°
β	71.523 ± 0.001°
γ	81.644 ± 0.001°
Cell volume	11279.1 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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