Information card for entry 7039681

Structure parameters

• Formula: C50 H69 Cl F3 N2 O5 P S
• Calculated formula: C50 H69 Cl F3 N2 O5 P S
• SMILES: [P+](C1N(c2c(C(C)C)cccc2C(C)C)C(N(C=1Cl)c1c(C(C)C)cccc1C(C)C)=C)(c1ccccc1)(c1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC.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: 18.0515 ± 0.0009 Å
• b: 13.7825 ± 0.0006 Å
• c: 20.6137 ± 0.0009 Å
• α: 90°
• β: 90.735 ± 0.002°
• γ: 90°
• Cell volume: 5128.2 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No