Crystallography Open Database

Information card for entry 1567511

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Coordinates	1567511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H48 Ir N3
Calculated formula	C69 H48 Ir N3
Title of publication	Acid-base-induced fac → mer isomerization of luminescent iridium(iii) complexes
Authors of publication	Yu. Gitlina, Anastasia; Fadaei-Tirani, Farzaneh; Ruggi, Albert; Plaice, Carolina; Severin, Kay
Journal of publication	Chemical Science
Year of publication	2022
a	18.08 ± 0.0005 Å
b	18.3585 ± 0.0007 Å
c	19.0127 ± 0.0007 Å
α	68.335 ± 0.003°
β	85.431 ± 0.003°
γ	64.368 ± 0.003°
Cell volume	5263.6 ± 0.4 Å³
Cell temperature	139.99 ± 0.1 K
Ambient diffraction temperature	139.99 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1771
Residual factor for significantly intense reflections	0.1321
Weighted residual factors for significantly intense reflections	0.3576
Weighted residual factors for all reflections included in the refinement	0.3936
Goodness-of-fit parameter for all reflections included in the refinement	1.402
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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