Crystallography Open Database

Information card for entry 7057041

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Coordinates	7057041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H74 Cl4 K2 N22 O12
Calculated formula	C61.0002 H74.0004 Cl4.0004 K2 N22 O12
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	12.497 ± 0.0008 Å
b	12.497 ± 0.0008 Å
c	40.188 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5435.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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