Information card for entry 1558451

Structure parameters

• Formula: C20 H13 Au Br4 N2
• Calculated formula: C20 H13 Au Br4 N2
• SMILES: [Au](Br)(Br)(Br)[Br-].c1(ccccc1C#Cc1ncccc1)C#Cc1[nH+]cccc1
• 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: 7.2134 ± 0.0002 Å
• b: 12.0436 ± 0.0003 Å
• c: 13.6068 ± 0.0004 Å
• α: 113.303 ± 0.003°
• β: 94.23 ± 0.002°
• γ: 100.284 ± 0.002°
• Cell volume: 1054.5 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No