Information card for entry 7245952

Structure parameters

• Formula: C15 H25 N5 S
• Calculated formula: C15 H25 N5 S
• SMILES: [S-]c1n(nnn1)c1ccccc1.[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: 9.1606 ± 0.0016 Å
• b: 17.221 ± 0.003 Å
• c: 21.778 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3435.6 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No