Information card for entry 7039670

Structure parameters

• Formula: C42 H47 Cl2 F6 N2 O6 P S2
• Calculated formula: C42 H47 Cl2 F6 N2 O6 P S2
• SMILES: Clc1n(c2c(cccc2C(C)C)C(C)C)c(Cl)[n+](c1[P+](c1ccccc1)(c1ccccc1)C)c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 14.924 ± 0.013 Å
• b: 15.476 ± 0.013 Å
• c: 20.278 ± 0.018 Å
• α: 90°
• β: 107.78 ± 0.02°
• γ: 90°
• Cell volume: 4460 ± 7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 8
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No