Information card for entry 7245955

Structure parameters

• Formula: C13 H21 N5 S
• Calculated formula: C13 H21 N5 S
• SMILES: [S-]c1nnnn1c1ccccc1.[NH+](CC)(CC)CC
• 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: 9.0734 ± 0.0009 Å
• b: 13.2194 ± 0.0013 Å
• c: 13.1558 ± 0.0014 Å
• α: 90°
• β: 107.249 ± 0.004°
• γ: 90°
• Cell volume: 1507 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No