Information card for entry 1558455

Structure parameters

• Formula: C41.5 H27 B2 Cl3 F8 I2 N4
• Calculated formula: C41.5004 H27 B2 Cl3 F8 I1.9998 N4
• Title of publication: Symmetry of Three-Center, Four-Electron Bonds
• Authors of publication: Reiersolmoen, Ann Chrisitn; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar Kumar; Fiksdahl, Anne; Lindh, Roland; Erdelyi, Mate
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.0108 ± 0.0004 Å
• b: 14.2732 ± 0.0008 Å
• c: 21.1647 ± 0.0012 Å
• α: 86.903 ± 0.001°
• β: 87.804 ± 0.001°
• γ: 77.898 ± 0.001°
• Cell volume: 2067 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.056
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No