Information card for entry 1551176

Structure parameters

• Formula: C52 H85 F12 N10 O12 P4 S4
• Calculated formula: C52 H85 F12 N10 O12 P4 S4
• SMILES: c1([n+](c(c(n1C(C)C)C)C)C(C)C)P1P(P(P1c1[n+](c(c(n1C(C)C)C)C)C(C)C)c1[n+](c(c(n1C(C)C)C)C)C(C)C)c1[n+](c(C)c(n1C(C)C)C)C(C)C.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-].CC#N.CC#N.S(=O)(=O)(C(F)(F)F)[O-]
• 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: 19.31294 ± 0.00018 Å
• b: 16.76136 ± 0.00017 Å
• c: 23.1443 ± 0.0002 Å
• α: 90°
• β: 105.425 ± 0.001°
• γ: 90°
• Cell volume: 7222.19 ± 0.12 ų
• Cell temperature: 104.6 ± 0.7 K
• Ambient diffraction temperature: 104.6 ± 0.7 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: 0.0613
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No