Information card for entry 1542750

Structure parameters

• Formula: C54 H68 F12 N10 O10 P2
• Calculated formula: C54 H68 F12 N10 O10 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=CN1/C=C\Nc2nc(n3c[n+](cc3)Cc3ccc(cc3)CN(C=O)/C=C\Nc3nc(n4c[n+](cc4)Cc4ccc(cc4)C1)ccc3)ccc2.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• 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: 10.032 ± 0.002 Å
• b: 10.288 ± 0.002 Å
• c: 15.459 ± 0.003 Å
• α: 80.45 ± 0.03°
• β: 80.06 ± 0.03°
• γ: 80.81 ± 0.03°
• Cell volume: 1535.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No