Information card for entry 7057038

Structure parameters

• Formula: C62.78 H77.55 Br2 Cl5.56 K2 N22 O12
• Calculated formula: C62.7798 H77.5476 Br2 Cl5.5596 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: 12.4744 ± 0.0003 Å
• b: 12.4744 ± 0.0003 Å
• c: 45.03 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6068.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No