Information card for entry 1543923

Structure parameters

• Chemical name: tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)
• Formula: C24 H42 Au3 N9
• Calculated formula: C24 H42 Au3 N9
• SMILES: [Au]1n2c(C(C)C)nc(C(C)C)[n]2[Au]n2c(C(C)C)nc(C(C)C)[n]2[Au]n2c(C(C)C)nc(C(C)C)[n]12
• Title of publication: Observation of a re-entrant phase transition in the molecular complex tris(μ~2~-3,5-diisopropyl-1,2,4-triazolato-κ^2^<i>N</i>^1^:<i>N</i>^2^)trigold(I) under high pressure
• Authors of publication: Woodall, Christopher H.; Christensen, Jeppe; Skelton, Jonathan M.; Hatcher, Lauren E.; Parlett, Andrew; Raithby, Paul R.; Walsh, Aron; Parker, Stephen C.; Beavers, Christine M.; Teat, Simon J.; Intissar, Mourad; Reber, Christian; Allan, David R.
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• a: 23.765 ± 0.005 Å
• b: 13.396 ± 0.003 Å
• c: 16.789 ± 0.003 Å
• α: 90°
• β: 99.58 ± 0.03°
• γ: 90°
• Cell volume: 5270.3 ± 1.9 ų
• Cell temperature: 293 ± 0.14 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.6701 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No