Information card for entry 4516444

Structure parameters

• Formula: C8 H18 N8 O4 S2
• Calculated formula: C8 H18 N8 O4 S2
• SMILES: C(=S)(NC(=[NH2+])N)N.C(=O)(CCC(=O)[O-])[O-].C(=S)(NC(=[NH2+])N)N
• 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: 13.129 ± 0.002 Å
• b: 5.1895 ± 0.0008 Å
• c: 11.809 ± 0.002 Å
• α: 90°
• β: 108.34 ± 0.01°
• γ: 90°
• Cell volume: 763.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No