Information card for entry 7039671

Structure parameters

• Formula: C44 H49 Cl F4 N2 O3 P S
• Calculated formula: C44 H49 Cl F4 N2 O3 P S
• Title of publication: Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
• Authors of publication: Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11384 - 11396
• a: 10.5789 ± 0.0017 Å
• b: 14.667 ± 0.003 Å
• c: 15.965 ± 0.003 Å
• α: 64.828 ± 0.009°
• β: 70.98 ± 0.009°
• γ: 85.838 ± 0.009°
• Cell volume: 2113.2 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No