Information card for entry 4513468

Structure parameters

• Formula: C16 H17 N5 O2 S2
• Calculated formula: C16 H17 N5 O2 S2
• SMILES: S(=O)([O-])(=Nc1sccn1)c1ccc(N)cc1.NC(=[NH2+])c1ccccc1
• Title of publication: Hydrogen Bonding Networks and Solid-State Conversions in Benzamidinium Salts
• Authors of publication: Kamali, Naghmeh; Aljohani, Marwah; McArdle, Patrick; Erxleben, Andrea
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3905
• a: 13.9493 ± 0.0009 Å
• b: 8.3273 ± 0.0004 Å
• c: 16.944 ± 0.0009 Å
• α: 90°
• β: 113.288 ± 0.007°
• γ: 90°
• Cell volume: 1807.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1221
• 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