Crystallography Open Database

Information card for entry 7707213

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Coordinates	7707213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73.45 H54.8 Ir N4 O8.45 S
Calculated formula	C73.45 H54.8 Ir N4 O8.45 S
Title of publication	Sterically hindered phenanthroimidazole ligands drive the structural flexibility and facile ligand exchange in cyclometalated iridium(III) complexes.
Authors of publication	Tatarin, Sergei V.; Kalle, Paulina; Taydakov, Ilya V.; Varaksina, Evgenia A.; Korshunov, Vladislav M.; Bezzubov, Stanislav I.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	20
Pages of publication	6889 - 6900
a	23.0818 ± 0.0017 Å
b	11.7771 ± 0.0008 Å
c	22.3446 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6074.1 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
266039 (current)	2021-06-05	cif/ Updating files of 7707205, 7707206, 7707207, 7707208, 7707209, 7707210, 7707211, 7707212, 7707213, 7707214, 7707215, 7707216, 7707217, 7707218 Original log message: Adding full bibliography for 7707205--7707218.cif.	7707213.cif
264609	2021-04-28	cif/ Adding structures of 7707205, 7707206, 7707207, 7707208, 7707209, 7707210, 7707211, 7707212, 7707213, 7707214, 7707215, 7707216, 7707217, 7707218 via cif-deposit CGI script.	7707213.cif