Crystallography Open Database

Information card for entry 7134490

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Coordinates	7134490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H120 Fe4 N48 O12
Calculated formula	C168 H120 Fe4 N48 O12
Title of publication	An Ir(ppy)3 encapsulated metal–organic tetrahedral cage for photocatalytic dehydrogenation cross-couplings
Authors of publication	Hao, Yang; Yang, Yang; Yang, Fengyu; Shi, Youpeng; Jing, Xu; Duan, Chunying
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	47
Pages of publication	8576 - 8579
a	26.4918 ± 0.0011 Å
b	26.4918 ± 0.0011 Å
c	26.4918 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	18592.4 ± 1.3 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
Space group number	218
Hermann-Mauguin space group symbol	P -4 3 n
Hall space group symbol	P -4n 2 3
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.1063
Weighted residual factors for significantly intense reflections	0.2813
Weighted residual factors for all reflections included in the refinement	0.2829
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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