Information card for entry 1501748

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
• 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: 20.171 ± 0.004 Å
• b: 10.563 ± 0.002 Å
• c: 14.348 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3057.1 ± 1.1 ų
• Cell temperature: 240 ± 0.1 K
• Ambient diffraction temperature: 240 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No