Crystallography Open Database

Information card for entry 7714149

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Coordinates	7714149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101.8 H71.6 Cl5.6 Ir2 N8
Calculated formula	C101.8 H71.6 Cl5.6 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	13.0955 ± 0.0003 Å
b	19.1698 ± 0.0006 Å
c	19.399 ± 0.0005 Å
α	103.967 ± 0.001°
β	93.277 ± 0.001°
γ	101.953 ± 0.001°
Cell volume	4593.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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