Information card for entry 7030952

Structure parameters

• Formula: C58.3 H52 Cl F9 N3 O2.2 P3 Ru
• Calculated formula: C58.3 H52 Cl F9 N3 O2.2 P3 Ru
• Title of publication: Mechanistic insight into the ruthenium-catalysed anti-Markovnikov hydration of alkynes using a self-assembled complex: a crucial role for ligand-assisted proton shuttle processes.
• Authors of publication: Breit, Bernhard; Gellrich, Urs; Li, Timothy; Lynam, Jason M.; Milner, Lucy M.; Pridmore, Natalie E.; Slattery, John M.; Whitwood, Adrian C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 29
• Pages of publication: 11277 - 11285
• a: 23.0193 ± 0.0007 Å
• b: 15.7635 ± 0.0007 Å
• c: 31.345 ± 0.0014 Å
• α: 90°
• β: 101.205 ± 0.003°
• γ: 90°
• Cell volume: 11157.2 ± 0.8 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No