Crystallography Open Database

Information card for entry 7057096

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Coordinates	7057096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 I6 N12
Calculated formula	C36 H30 I6 N12
Title of publication	Halogen-bond driven self-assembly of triangular macrocycles
Authors of publication	Szell, Patrick M. J.; Siiskonen, Antti; Catalano, Luca; Cavallo, Gabriella; Terraneo, Giancarlo; Priimagi, Arri; Bryce, David L.; Metrangolo, Pierangelo
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10467
a	23.295 ± 0.004 Å
b	13.619 ± 0.002 Å
c	14.688 ± 0.002 Å
α	90°
β	101.934 ± 0.008°
γ	90°
Cell volume	4559.1 ± 1.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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