Information card for entry 4513470

Structure parameters

• Formula: C14 H13 N3 O3 S
• Calculated formula: C14 H13 N3 O3 S
• SMILES: S1(=O)([O-])=NC(=O)c2ccccc12.[NH2+]=C(N)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: 10.9623 ± 0.0008 Å
• b: 5.8715 ± 0.0003 Å
• c: 12.0212 ± 0.0009 Å
• α: 90°
• β: 116.754 ± 0.009°
• γ: 90°
• Cell volume: 690.91 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No