Information card for entry 1542751

Structure parameters

• Formula: C40 H39 F12 N11 O2 P2
• Calculated formula: C40 H39 F12 N11 O2 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=CN1C=CNc2nc([n+]3cn(cc3)Cc3ccc(C[n+]4cn(c5nc(NC=CN(Cc6ccc(C1)cc6)C=O)ccc5)cc4)cc3)ccc2.N#CC
• Title of publication: Post-synthetic modification of a macrocyclic receptor via regioselective imidazolium ring-opening
• Authors of publication: Shang, Jia; Rambo, Brett M.; Hao, Xiang; Xiang, Jun-Feng; Gong, Han-Yuan; Sessler, Jonathan L.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4148
• a: 11.353 ± 0.002 Å
• b: 20.065 ± 0.004 Å
• c: 19.117 ± 0.004 Å
• α: 90°
• β: 98.58 ± 0.03°
• γ: 90°
• Cell volume: 4306.1 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No