Information card for entry 1543926

Structure parameters

• Chemical name: tris(3,5-diisopropyl-1,2,4-triazolato-N,N)-tri-gold(I)
• Formula: C48 H83 Au6 N18
• Calculated formula: C48 H83 Au6 N18
• SMILES: c1(C(C)C)n2[n](c(C(C)C)n1)[Au]n1c(C(C)C)nc(C(C)C)[n]1[Au]n1c(C(C)C)nc(C(C)C)[n]1[Au]2
• 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: 23.3975 ± 0.0014 Å
• b: 13.301 ± 0.0011 Å
• c: 16.1373 ± 0.0015 Å
• α: 90°
• β: 99.901 ± 0.006°
• γ: 90°
• Cell volume: 4947.3 ± 0.7 ų
• Cell temperature: 293 ± 2 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: 0.1036
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.6701 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No