Information card for entry 8107476

Structure parameters

• Formula: C18 H40 N5 O4 S
• Calculated formula: C18 H40 N5 O4 S
• Title of publication: Crystal structure of bis(tetrapropylammonium) terephthalate – 1-(diaminomethylene)thiourea – water (1/2/4) C18H40N5O4S
• Authors of publication: Li, Mengfei; Geng, Fangfang; Zhu, Honglei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 491 - 493
• a: 8.4254 ± 0.0009 Å
• b: 17.9168 ± 0.0019 Å
• c: 16.147 ± 0.0017 Å
• α: 90°
• β: 98.302 ± 0.002°
• γ: 90°
• Cell volume: 2411.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No