Information card for entry 2226067

Structure parameters

• Chemical name: Bis(4-carboxypiperidinium) 5-nitroisophthalate
• Formula: C20 H27 N3 O10
• Calculated formula: C20 H27 N3 O10
• SMILES: [O-]C(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].OC(=O)C1CC[NH2+]CC1.OC(=O)C1CC[NH2+]CC1
• Title of publication: Bis(4-carboxypiperidinium) 5-nitroisophthalate
• Authors of publication: Li, Na
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1393
• a: 23.6865 ± 0.0012 Å
• b: 8.2478 ± 0.0004 Å
• c: 22.514 ± 0.0011 Å
• α: 90°
• β: 92.396 ± 0.001°
• γ: 90°
• Cell volume: 4394.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes