Crystallography Open Database

Information card for entry 1567512

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Coordinates	1567512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 Ir N3
Calculated formula	C33 H24 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	9.72023 ± 0.00011 Å
b	9.72023 ± 0.00011 Å
c	30.5949 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2890.69 ± 0.07 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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

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