Information card for entry 2240241

Structure parameters

• Chemical name: Piperidinium 4-nitrophenolate
• Formula: C11 H16 N2 O3
• Calculated formula: C11 H16 N2 O3
• SMILES: c1(ccc(cc1)[O-])N(=O)=O.C1CCC[NH2+]C1
• Title of publication: Crystal structure of piperidinium 4-nitrophenolate
• Authors of publication: Sowmya, N. Swarna; Sampathkrishnan, S.; Sudhahar, S.; Chakkaravarthi, G.; Kumar, R. Mohan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 559 - 561
• a: 6.867 ± 0.005 Å
• b: 10.121 ± 0.004 Å
• c: 16.497 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1146.6 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0912
• 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