Information card for entry 4513463

Structure parameters

• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: [NH2+]=C(N)c1ccccc1.[O-]C(=O)c1ccc(N)cc1
• 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: 19.367 ± 0.003 Å
• b: 7.1978 ± 0.0008 Å
• c: 19.4919 ± 0.0016 Å
• α: 90°
• β: 104.881 ± 0.011°
• γ: 90°
• Cell volume: 2626 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1559
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2861
• Weighted residual factors for all reflections included in the refinement: 0.3275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No