Information card for entry 2011714

Structure parameters

• Chemical name: 4,4'-Trimethylenedipiperidine‒benzene-1,2,4,5-tetracarboxylic acid‒water (1/1/1)
• Formula: C23 H34 N2 O9
• Calculated formula: C23 H34 N2 O9
• SMILES: O=C([O-])c1c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.[NH2+]1CCC(CC1)CCCC1CC[NH2+]CC1.O
• Title of publication: A three-dimensional hydrogen-bonded framework in 4,4'-trimethylenedipiperidinium‒2,5-dicarboxybenzene-1,4-dicarboxylate‒water (1/1/1)
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 92 - 94
• a: 10.5885 ± 0.0004 Å
• b: 11.584 ± 0.0006 Å
• c: 11.8301 ± 0.0006 Å
• α: 61.453 ± 0.002°
• β: 80.999 ± 0.003°
• γ: 64.055 ± 0.003°
• Cell volume: 1143.62 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes