Information card for entry 2223928

Structure parameters

• Chemical name: 4,4'-Trimethylenedipiperidiniumbenzene-1,4-dicarboxylate
• Formula: C21 H32 N2 O4
• Calculated formula: C21 H32 N2 O4
• SMILES: C1(CCCC2CC[NH2+]CC2)CC[NH2+]CC1.c1(C(=O)[O-])ccc(C(=O)[O-])cc1
• Title of publication: 4,4'-Trimethylenedipiperidiniumbenzene-1,4-dicarboxylate
• Authors of publication: Tseng, Feng-Shuen; Lin, Chia-Her
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2822
• a: 20.2902 ± 0.0018 Å
• b: 8.4534 ± 0.0008 Å
• c: 11.8815 ± 0.0009 Å
• α: 90°
• β: 108.61 ± 0.003°
• γ: 90°
• Cell volume: 1931.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1148
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes