Information card for entry 1561293

Structure parameters

• Formula: C8 H21 N O4 S
• Calculated formula: C8 H21 N O4 S
• SMILES: S(=O)(=O)([O-])O.[NH2+](CC(C)C)CC(C)C
• Title of publication: Structure, dielectric and electric properties of diisobutylammonium hydrogen sulfate crystal
• Authors of publication: Bednarchuk, Tamara J.; Kinzhybalo, Vasyl; Markiewicz, Ewa; Hilczer, Bożena; Pietraszko, Adam
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 258
• Pages of publication: 753 - 761
• a: 8.128 ± 0.003 Å
• b: 8.4 ± 0.003 Å
• c: 9.856 ± 0.003 Å
• α: 65.46 ± 0.03°
• β: 89.74 ± 0.03°
• γ: 75.82 ± 0.03°
• Cell volume: 589.9 ± 0.4 ų
• Cell temperature: 295 ± 0.13 K
• Ambient diffraction temperature: 295 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No