Information card for entry 2228350

Structure parameters

• Chemical name: 2-Phenylbiguanidinium hydrogen succinate methanol monosolvate
• Formula: C13 H21 N5 O5
• Calculated formula: C12 H17 N5 O4
• SMILES: N(C(=NC(=[NH2+])N)N)c1ccccc1.O=C(O)CCC(=O)[O-]
• Title of publication: 2-Phenylbiguanidinium hydrogen succinate methanol monosolvate
• Authors of publication: Matulková, Irena; Císařová, Ivana; Němec, Ivan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3187 - o3188
• a: 10.328 ± 0.0003 Å
• b: 6.459 ± 0.0001 Å
• c: 24.677 ± 0.0006 Å
• α: 90°
• β: 94.048 ± 0.0013°
• γ: 90°
• Cell volume: 1642.06 ± 0.07 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: 0.0723
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes