Information card for entry 1501746

Structure parameters

• Common name: pentaguanidinium diethoxysolfo-fluoro-sulfate
• Chemical name: pentaguanidinium diethoxysolfo-fluoro-sulfate
• Formula: C9 H40 F N15 O12 S3
• Calculated formula: C9 H40 F N15 O12 S3
• SMILES: [F-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])OCC.S(=O)(=O)([O-])OCC
• Title of publication: Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.
• Authors of publication: Szafrański, Marek
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 34
• Pages of publication: 10277 - 10284
• a: 20.353 ± 0.004 Å
• b: 14.179 ± 0.003 Å
• c: 10.415 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3005.6 ± 1.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No