Information card for entry 8107488

Structure parameters

• Formula: C15 H36 N5 O3.5 S
• Calculated formula: C15 H36 N5 O3.5 S
• SMILES: S=C(N)/N=C(/N)N.O=C([O-])O.O.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Crystal structure of tetrapropylammonium bicarbonate–1-(diaminomethylene)thiourea – water (2/2/1), C30H72N10O7S2
• Authors of publication: Zhang, Lulu; Han, Qianqian; Zhu, Xin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 537 - 539
• a: 8.7551 ± 0.0001 Å
• b: 15.117 ± 0.0002 Å
• c: 16.8843 ± 0.0002 Å
• α: 76.272 ± 0.001°
• β: 78.397 ± 0.001°
• γ: 88.277 ± 0.001°
• Cell volume: 2126.09 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No