Information card for entry 7039674

Structure parameters

• Formula: C46 H48 Cl2 F5 N2 O3 P S
• Calculated formula: C46 H48 Cl2 F5 N2 O3 P S
• SMILES: Clc1n(c(P(c2ccccc2)c2ccccc2)[n+](c2c(C(C)C)cccc2C(C)C)c1Cl)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.Fc1ccccc1F
• 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: 12.4108 ± 0.0002 Å
• b: 12.7149 ± 0.0003 Å
• c: 14.6973 ± 0.0003 Å
• α: 106.969 ± 0.0017°
• β: 91.5755 ± 0.0014°
• γ: 100.697 ± 0.0016°
• Cell volume: 2171.49 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.062
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No