Information card for entry 1551177

Structure parameters

• Formula: C36 H60 F9 N6 O9 P3 S3
• Calculated formula: C36 H60 F9 N6 O9 P3 S3
• SMILES: P1(P(P1c1n(c(c([n+]1C(C)C)C)C)C(C)C)c1n(c(c([n+]1C(C)C)C)C)C(C)C)c1n(c(c([n+]1C(C)C)C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC)
• Authors of publication: Weigand, Jan J.; Schwedtmann, Kai; Haberstroh, Jan; Roediger, Sven; Hennersdorf, Felix; Frontera, Antonio; Bauza, Antonio
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 23.067 ± 0.0002 Å
• b: 12.77419 ± 0.00014 Å
• c: 16.5509 ± 0.00019 Å
• α: 90°
• β: 103.711 ± 0.001°
• γ: 90°
• Cell volume: 4737.95 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No