Information card for entry 4516447

Structure parameters

• Formula: C10 H20 N4 O4 S
• Calculated formula: C10 H20 N4 O4 S
• SMILES: S=C(NC(=[NH2+])N)N.O=C([O-])CCCCCCC(=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: 4.0633 ± 0.0004 Å
• b: 11.8739 ± 0.0013 Å
• c: 15.4615 ± 0.0015 Å
• α: 69.99 ± 0.01°
• β: 86.541 ± 0.008°
• γ: 89.414 ± 0.008°
• Cell volume: 699.62 ± 0.13 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: 0.2006
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No