Information card for entry 1552024

Structure parameters

• Formula: C24 H20 F3 N5 O4 S
• Calculated formula: C24 H20 F3 N5 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O(c1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1)CCNC(=[NH2+])N
• Title of publication: Self-assembled nanospheres with multiple endohedral binding sites pre-organize catalysts and substrates for highly efficient reactions
• Authors of publication: Qi-Qiang Wang; Sergio Gonell; Stefan H. A. M. Leenders; Maximilian Durr; Ivana Ivanovic-Burmazovic; Joost N. H. Reek
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 225 - 230
• a: 11.8433 ± 0.0014 Å
• b: 16.994 ± 0.002 Å
• c: 12.4738 ± 0.0014 Å
• α: 90°
• β: 102.967 ± 0.003°
• γ: 90°
• Cell volume: 2446.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No