Information card for entry 4513466

Structure parameters

• Formula: C11 H12 N2 O4
• Calculated formula: C11 H12 N2 O4
• SMILES: [O-]C(=O)/C=C\C(=O)O.[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: 8.8197 ± 0.0006 Å
• b: 21.18 ± 0.0012 Å
• c: 12.3153 ± 0.001 Å
• α: 90°
• β: 93.492 ± 0.007°
• γ: 90°
• Cell volume: 2296.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No