Crystallography Open Database

Information card for entry 1562693

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Coordinates	1562693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H108 O24
Calculated formula	C126 H108 O24
Title of publication	Playing with the Weakest Supramolecular Interactions in a 3D Crystalline Hexakis[60]Fullerene Induces Control over Hydrogenation Selectivity
Authors of publication	Fernandez-Bartolomé, Estefania; Gamonal, Arturo; Santos, Jose; Khodabakhshi, Saeed; Rodriguez, Eider; Sañudo, E. Carolina; Martín, Nazario; Sanchez Costa, Jose
Journal of publication	Chemical Science
Year of publication	2021
a	15.48 Å
b	17.08 Å
c	20.49 Å
α	77.04°
β	69.9°
γ	71.44°
Cell volume	4782.64 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.1184
Weighted residual factors for significantly intense reflections	0.281
Weighted residual factors for all reflections included in the refinement	0.3283
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.72931 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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