Information card for entry 7245951

Structure parameters

• Formula: C10 H23 N5 S
• Calculated formula: C10 H23 N5 S
• SMILES: [S-]c1n(nnn1)C.[NH2+](CC(C)C)CC(C)C
• Title of publication: Investigation of the role of hydrogen bonding in ionic liquid-like salts with both N- and S-soft donors
• Authors of publication: Renier, Olivier; Bousrez, Guillaume; Smetana, Volodymyr; Mudring, Anja-Verena; Rogers, Robin D.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 530 - 540
• a: 9.089 ± 0.003 Å
• b: 11.287 ± 0.003 Å
• c: 13.926 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1428.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No