Information card for entry 2234451

Structure parameters

• Chemical name: Pyrrolidin-1-ium 2-(naphthalen-1-yl)acetate‒2-(naphthalen-1-yl)acetic acid (1/1)
• Formula: C28 H29 N O4
• Calculated formula: C28 H29 N O4
• SMILES: C(=O)(Cc1cccc2c1cccc2)[O-].C(=O)(Cc1cccc2c1cccc2)O.C1CCC[NH2+]1
• Title of publication: Pyrrolidin-1-ium 2-(naphthalen-1-yl)acetate‒2-(naphthalen-1-yl)acetic acid (1/1)
• Authors of publication: Hong, Zhao; Yin, Fu-Jun; Xu, Xing-You; Han, Li-Jun; Ren, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1113
• a: 9.4696 ± 0.0012 Å
• b: 19.359 ± 0.002 Å
• c: 14.3888 ± 0.0014 Å
• α: 90°
• β: 115.975 ± 0.006°
• γ: 90°
• Cell volume: 2371.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1007
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes