Information card for entry 7039678

Structure parameters

• Formula: C53 H69 Cl2 F3 N2 O4 P Rh S
• Calculated formula: C53 H69 Cl2 F3 N2 O4 P Rh S
• SMILES: [Rh]123(Cl)(=C4N(c5c(cccc5C(C)C)C(C)C)C([P+](c5ccccc5)(C)c5ccccc5)=C(Cl)N4c4c(C(C)C)cccc4C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• 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: 10.8203 ± 0.0003 Å
• b: 14.3026 ± 0.0004 Å
• c: 18.3756 ± 0.0002 Å
• α: 71.9557 ± 0.0017°
• β: 88.5118 ± 0.0016°
• γ: 78.384 ± 0.002°
• Cell volume: 2646.51 ± 0.11 ų
• Cell temperature: 100.1 ± 0.2 K
• Ambient diffraction temperature: 100.1 ± 0.2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No