Information card for entry 4516445

Structure parameters

• Formula: C9 H18 N4 O4 S
• Calculated formula: C9 H18 N4 O4 S
• SMILES: S=C(NC(=[NH2+])N)N.[O-]C(=O)CCCCCC(=O)O
• Title of publication: Diversity in Supramolecular Solid-State Architecture Formed by Self-Assembly of 1-(Diaminomethylene)thiourea and Aliphatic Dicarboxylic Acids
• Authors of publication: Janczak, Jan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 5097
• a: 5.413 ± 0.0011 Å
• b: 10.624 ± 0.002 Å
• c: 12.271 ± 0.003 Å
• α: 69.95 ± 0.03°
• β: 84.72 ± 0.03°
• γ: 85.73 ± 0.03°
• Cell volume: 659.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1049
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No