Crystallography Open Database

Information card for entry 1571663

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Coordinates	1571663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H158 B60 Ir6 N6 S6
Calculated formula	C90 H158 B60 Ir6 N6 S6
Title of publication	Formation and Reactivity of a Unique M…C–H Interaction Stabilized by Carborane Cages
Authors of publication	Jin, Guo-Xin; Liu, Xin-Ran; Cui, Peng-Fei; García-Rodeja, Yago; Solà, Miquel
Journal of publication	Chemical Science
Year of publication	2024
a	17.6388 ± 0.0006 Å
b	18.5304 ± 0.0007 Å
c	24.0367 ± 0.0009 Å
α	91.778 ± 0.002°
β	91.812 ± 0.002°
γ	103.901 ± 0.001°
Cell volume	7616.5 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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