Information card for entry 2229432

Structure parameters

• Chemical name: Propane-1,3-diaminium pyridine-2,5-dicarboxylate dimethyl sulfoxide monosolvate
• Formula: C12 H21 N3 O5 S
• Calculated formula: C12 H21 N3 O5 S
• SMILES: S(=O)(C)C.[O-]C(=O)c1ccc(nc1)C(=O)[O-].[NH3+]CCC[NH3+]
• Title of publication: Propane-1,3-diaminium pyridine-2,5-dicarboxylate dimethyl sulfoxide monosolvate
• Authors of publication: Aghabozorg, Hossein; Bayan, Minoo; Mirzaei, Masoud; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o610
• a: 11.984 ± 0.002 Å
• b: 10.346 ± 0.002 Å
• c: 12.942 ± 0.003 Å
• α: 90°
• β: 111.63 ± 0.03°
• γ: 90°
• Cell volume: 1491.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes