Information card for entry 7057043

Structure parameters

• Formula: C48 H36 Br N25
• Calculated formula: C48 H36 Br N25
• 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: 13.3307 ± 0.0006 Å
• b: 13.3307 ± 0.0006 Å
• c: 15.2977 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2718.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No