Information card for entry 4513465

Structure parameters

• Formula: C16.5 H18 N3 O6
• Calculated formula: C16.5 H18 N3 O6
• 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: 11.4553 ± 0.0007 Å
• b: 11.594 ± 0.0008 Å
• c: 14.6223 ± 0.001 Å
• α: 68.15 ± 0.006°
• β: 76.81 ± 0.006°
• γ: 74.391 ± 0.006°
• Cell volume: 1718.1 ± 0.2 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: 0.1025
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No