Information card for entry 1509133

Structure parameters

• Chemical name: 1,4,7- tri-iso-propyloxatriquinanium Hexafluorophosphate
• Formula: C18 H33 F6 O P
• Calculated formula: C18 H33 F6 O P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[O+]12C3(CCC1(CCC2(CC3)C(C)C)C(C)C)C(C)C
• Title of publication: Extreme oxatriquinanes and a record C-O bond length.
• Authors of publication: Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L; Olmstead, Marilyn M; Stoyanova, Irini V; Tham, Fook S; Meyer, Matthew P; Mascal, Mark
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 1018 - 1023
• a: 10.2958 ± 0.0019 Å
• b: 10.2958 ± 0.0019 Å
• c: 32.34 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2968.9 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No