Information card for entry 2229282

Structure parameters

• Common name: Diethylenetriaminium pyridine-2,5-dicarboxylate
• Chemical name: 2,2'-Azanediyldiethanaminium pyridine-2,5-dicarboxylate
• Formula: C11 H18 N4 O4
• Calculated formula: C11 H18 N4 O4
• SMILES: [O-]C(=O)c1ncc(cc1)C(=O)[O-].[NH3+]CCNCC[NH3+]
• Title of publication: 2,2'-Azanediyldiethanaminium pyridine-2,5-dicarboxylate
• Authors of publication: Aghabozorg, Hossein; Saemi, Maryam; Khazaei, Zeynab; Amani, Vahid; Notash, Behrouz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o292
• a: 10.485 ± 0.002 Å
• b: 7.7016 ± 0.0015 Å
• c: 17.254 ± 0.004 Å
• α: 90°
• β: 106.67 ± 0.03°
• γ: 90°
• Cell volume: 1334.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1237
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes