Information card for entry 4513471

Structure parameters

• Formula: C10 H12 N5 O3.5
• Calculated formula: C10 H11 N5 O3.5
• SMILES: O=C1NC(=O)N=C([O-])N1.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: 12.1599 ± 0.0015 Å
• b: 7.1495 ± 0.0011 Å
• c: 13.5183 ± 0.0014 Å
• α: 90°
• β: 90.035 ± 0.01°
• γ: 90°
• Cell volume: 1175.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No