Information card for entry 7245953

Structure parameters

• Formula: C9 H19 N3 S2
• Calculated formula: C9 H19 N3 S2
• 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: 10.9568 ± 0.0006 Å
• b: 13.7361 ± 0.0007 Å
• c: 16.5427 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.7 ± 0.2 ų
• Cell temperature: 100 ± 2 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: 0.0341
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No