Information card for entry 7105435

Structure parameters

• Common name: Ammies PF6 acid
• Formula: C33 H38 F6 N3 O8 P
• Calculated formula: C33 H38 F6 N3 O8 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O=C([O-])c1c[n+](Cc2c(c(c(c(c2CC)C[n+]2cc(ccc2)C(=O)O)CC)C[n+]2cc(ccc2)C(=O)[O-])CC)ccc1.O.O
• Title of publication: A water soluble, anion-binding zwitterionic capsule based on electrostatic interactions between self-complementary hemispheres.
• Authors of publication: Cresswell, Ammie L; Piepenbrock, Marc-Oliver M; Steed, Jonathan W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2787 - 2789
• a: 11.9455 ± 0.0004 Å
• b: 12.105 ± 0.0005 Å
• c: 12.7773 ± 0.0005 Å
• α: 77.583 ± 0.001°
• β: 67.744 ± 0.002°
• γ: 88.694 ± 0.002°
• Cell volume: 1666.44 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No