Information card for entry 1518727

Structure parameters

• Formula: C53 H53 F3 N4 O3 P2 S
• Calculated formula: C53 H53 F3 N4 O3 P2 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.P12[N+](=CN(P(N1C(c1ccccc1)c1ccccc1)N2C(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C
• Title of publication: Extending N-heterocyclic carbene ligands into the third dimension: a new type of hybrid phosphazane/NHC system
• Authors of publication: Roth, Torsten; Vasilenko, Vladislav; Benson, Callum G. M.; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2506
• a: 24.05898 ± 0.00014 Å
• b: 12.60445 ± 0.00006 Å
• c: 17.26646 ± 0.00009 Å
• α: 90°
• β: 109.899 ± 0.0006°
• γ: 90°
• Cell volume: 4923.42 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No