Information card for entry 2241528

Structure parameters

• Chemical name: 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate)
• Formula: C32 H26 N4 O14
• Calculated formula: C32 H26 N4 O14
• SMILES: C(=O)(C(=O)NCc1cccc[nH+]1)NCc1cccc[nH+]1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-].c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-]
• Title of publication: 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate): crystal structure and Hirshfeld surface analysis
• Authors of publication: Jotani, Mukesh M.; Syed, Sabrina; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 241 - 248
• a: 5.0436 ± 0.0003 Å
• b: 18.4232 ± 0.001 Å
• c: 16.0796 ± 0.0009 Å
• α: 90°
• β: 95.878 ± 0.005°
• γ: 90°
• Cell volume: 1486.25 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes