Crystallography Open Database

Information card for entry 7057097

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Coordinates	7057097.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-iodoethynylpyridine
Formula	C21 H12 I3 N3
Calculated formula	C21 H12 I3 N3
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	11.0353 ± 0.0007 Å
b	14.276 ± 0.0009 Å
c	14.2688 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2247.9 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.1183
Weighted residual factors for significantly intense reflections	0.2951
Weighted residual factors for all reflections included in the refinement	0.297
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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