Information card for entry 7212263

Structure parameters

• Formula: C24.5 H34 N2 O4.5
• Calculated formula: C24.5 H34 N2 O4.5
• SMILES: O=C(N(c1ccccc1)C1CC[NH+](CC1)CCc1ccccc1)CCCC(=O)[O-].OC.O
• Title of publication: Proton sharing and transfer in some zwitterionic compounds based on 4-oxo-4-((1-phenethylpiperidin-4-yl)(phenyl)amino)alcanoic acids
• Authors of publication: Nichol, Gary S.; Kumirov, Vlad K.; Vardanyan, Ruben; Hruby, Victor J.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3651
• a: 9.3807 ± 0.0004 Å
• b: 14.829 ± 0.0007 Å
• c: 17.4244 ± 0.0009 Å
• α: 85.655 ± 0.004°
• β: 78.993 ± 0.004°
• γ: 76.609 ± 0.003°
• Cell volume: 2313.31 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0696
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No