Information card for entry 4513464

Structure parameters

• Formula: C10 H12 N2 O4
• Calculated formula: C10 H12 N2 O4
• SMILES: NC(=[NH2+])c1ccccc1.O=C([O-])CC(=O)O
• 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: 5.5336 ± 0.0005 Å
• b: 8.9229 ± 0.0009 Å
• c: 10.9447 ± 0.0011 Å
• α: 87.095 ± 0.008°
• β: 89.016 ± 0.008°
• γ: 75.137 ± 0.008°
• Cell volume: 521.65 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No