Information card for entry 2233929

Structure parameters

• Chemical name: 1,4-Dimethylpiperazinium 3-hydroxy-2-naphthoate
• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O=C([O-])c1c(O)cc2c(c1)cccc2.N1(CC[NH+](CC1)C)C
• Title of publication: 1,4-Dimethylpiperazin-1-ium 3-hydroxy-2-naphthoate
• Authors of publication: Craig, Gemma E.; Johnson, Carla; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o787
• a: 5.8772 ± 0.0016 Å
• b: 10.892 ± 0.002 Å
• c: 12.562 ± 0.002 Å
• α: 90°
• β: 100.29 ± 0.02°
• γ: 90°
• Cell volume: 791.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes