Information card for entry 7717667

Structure parameters

• Common name: ESIMes
• Chemical name: 1,3-dimesityl-5-(2-(triphenylphosphonio)ethyl)imidazolinium dihexafluorophosphate
• Formula: C82 H93 F24 N4 O1.5 P6
• Calculated formula: C82 H93 F24 N4 O1.5 P6
• Title of publication: An electrospray-active N-heterocyclic carbene ligand for real-time analysis of organometallic reactions.
• Authors of publication: Killeen, Charles; Oliver, Allen G.; McIndoe, J. Scott
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1365 - 1369
• a: 9.5558 ± 0.0005 Å
• b: 21.0574 ± 0.0012 Å
• c: 21.9139 ± 0.0014 Å
• α: 90°
• β: 99.961 ± 0.003°
• γ: 90°
• Cell volume: 4343.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No