Crystallography Open Database

Information card for entry 7057040

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Coordinates	7057040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H80 I2 K2 N24 O13
Calculated formula	C62.6664 H79.9998 I2 K2 N23.9998 O13.0002
Title of publication	Structural preferences in strong anion‒π and halogen-bonded complexes: π- and σ-holes vs. frontier orbitals interaction
Authors of publication	Grounds, Olivia; Zeller, Matthias; Rosokha, Sergiy V.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10572
a	12.4751 ± 0.0005 Å
b	12.4751 ± 0.0005 Å
c	15.0171 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	2023.97 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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