Information card for entry 7057037

Structure parameters

• Formula: C21 H36 Br8 K N3 O6 S
• Calculated formula: C21 H36 Br8 K N3 O6 S
• 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: 10.3728 ± 0.0007 Å
• b: 13.0176 ± 0.0009 Å
• c: 14.4077 ± 0.0009 Å
• α: 104.596 ± 0.003°
• β: 96.894 ± 0.002°
• γ: 104.555 ± 0.003°
• Cell volume: 1787 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No