Information card for entry 1503004

Structure parameters

• Formula: C30 H34 F6 N13 O P
• Calculated formula: C30 H34 F6 N13 O P
• SMILES: [NH4+].O.n1cccn1Cc1c(Cn2cccn2)c(Cn2cccn2)c(Cn2cccn2)c(Cn2cccn2)c1Cn1cccn1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Binding of ammonium hexafluorophosphate and cation-induced isolation of unusual conformers of a hexapodal receptor.
• Authors of publication: Arunachalam, M.; Ahamed, B. Nisar; Ghosh, Pradyut
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2742 - 2745
• a: 12.684 ± 0.004 Å
• b: 12.99 ± 0.004 Å
• c: 13.048 ± 0.004 Å
• α: 66.395 ± 0.004°
• β: 83.47 ± 0.004°
• γ: 67.558 ± 0.004°
• Cell volume: 1818.8 ± 1 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: 0.0627
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No